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ChemSpider ID: |
769
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Empirical Formula: |
C6H13NO2
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Molecular Weight: |
131.1729
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Nominal Mass: |
131
Da
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Average Mass: |
131.1729
Da
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Monoisotopic Mass: |
131.094629
Da
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Systematic Name: |
isoleucine
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SMILES: |
O=C(O)C(N)C(C)CC
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InChI: |
InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
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InChIKey: |
AGPKZVBTJJNPAG-UHFFFAOYAW
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Std. InChI: |
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
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Std. InChIKey: |
AGPKZVBTJJNPAG-UHFFFAOYSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(±)-erythro-2-Amino-3-methylpentanoic acid
(±)-Isoleucine
2-AMINO-3-METHYLPENTANOIC ACID
2-Amino-3-methylpentansäure
2-Amino-3-methylvaleric acid
443-79-8
[RN]
a-Amino-b-methylvaleric Acid
Acetic acid, amino-sec-butyl-
Acide 2-amino-3-méthylpentanoïque
Isoleucine
[Wiki]
More...
Isoleucine, DL-
(+/-)-2-Amino-3-methylpentanoic acid
.alpha.-Amino-.beta.-methylvaleric acid
1509-34-8
[RN]
198412-80-5
[RN]
19883-67-1
[RN]
205879-85-2
[RN]
206-269-2
[EINECS/ELINCS]
207-139-8
[EINECS/ELINCS]
224311-99-3
[RN]
2-Ammonio-3-methylpentanoate
3017-04-8
319-78-8
[RN]
4-04-00-02774 (Beilstein Handbook Reference)
[Beilstein]
7004-09-3
[RN]
73-32-5
[RN]
alpha-amino-beta-methylvaleric acid
DL-2-Amino-3-methylpentanoic acid
DL-2-Amino-3-methylvaleric acid
DL-allo-Isoleucine
DL-Isoleucine
H-DL-Ile-OH
Hile
I-7875
Isoleucine, 3-methyl-, allo-
Norvaline, 3-methyl-
Pentanoic acid, 2-amino-3-methyl-
Valeric acid, 2-amino-3-methyl-
Isoleucine, threo-
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
AI3-18474
BRN 1721793
CHEBI:24898
FEMA No. 3295
NSC 9958
NSC206282
NSC46708
NSC9958
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.59
Log Kow (Exper. database match) = -1.70
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 408.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method)
MP (exp database): 280-281 de deg C
Subcooled liquid VP: 5.28E-006 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.191e+004
log Kow used: -1.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.44e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 4.12e+004 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol (Exper. database match) = 2.23e+004 mg/L (25 deg C)
Exper. Ref: CRC HANDBOOK
Water Sol (Exper. database match) = 5.35e+004 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 2.92e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26857 mg/L
Wat Sol (Exper. database match) = 34400.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 41200.00
Exper. Ref: SEIDELL,A (1941)
Wat Sol (Exper. database match) = 22300.00
Exper. Ref: CRC HANDBOOK
Wat Sol (Exper. database match) = 53500.00
Exper. Ref: BEILSTEIN
Wat Sol (Exper. database match) = 29200.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.49E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.326E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.70 (exp database)
Log Kaw used: -6.846 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.146
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.9478
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0873 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4852
Biowin6 (MITI Non-Linear Model): 0.4645
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7353
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000704 Pa (5.28E-006 mm Hg)
Log Koa (Koawin est ): 5.146
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00426
Octanol/air (Koa) model: 3.44E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.133
Mackay model : 0.254
Octanol/air (Koa) model: 2.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5822 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.014 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8.387
Log Koc: 0.924
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -1.70 (expkow database)
Volatilization from Water:
Henry LC: 3.49E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.921E+005 hours (8006 days)
Half-Life from Model Lake : 2.096E+006 hours (8.734E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.156 6.03 1000
Water 35.7 208 1000
Soil 64.1 416 1000
Sediment 0.0617 1.87e+003 0
Persistence Time: 356 hr
User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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- miscellaneous
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