ChemSpider 2D Image | L-Alloisoleucine | C6H13NO2


  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID89698
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Alloisoleucine [ACD/Index Name] [ACD/IUPAC Name]
(+)-threo-2-Amino-3-methylpentanoic Acid
1509-34-8 [RN]
221-464-2 [EINECS]
3107-04-8 [RN]
Alloisoleucine, L-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05703_FLUKA [DBID]
BRN 1721791 [DBID]
CHEBI:21220 [DBID]
NSC 206282 [DBID]
ZINC00388312 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 225.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.9±6.0 kJ/mol
Flash Point: 90.3±22.6 °C
Index of Refraction: 1.463
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 126.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 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


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