ChemSpider 2D Image | Isovaline | C5H11NO2

Isovaline

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID5342127

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-AMINO-2-METHYLBUTYRIC ACID
595-40-4 [RN]
Butanoic acid, 2-amino-2-methyl-, (S)-
EBV7H5W26H
Isovaline [ACD/Index Name] [ACD/IUPAC Name]
Isovaline, L-
L-Isovalin [German] [ACD/IUPAC Name]
L-Isovaline [ACD/Index Name] [ACD/IUPAC Name]
L-Isovaline [French] [ACD/Index Name] [ACD/IUPAC Name]
(2S)-2-AMINO-2-METHYLBUTANOIC ACID
More...

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

CCRIS 4693 [DBID]
ZINC00901761 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 213.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.6±6.0 kJ/mol
Flash Point: 83.0±22.6 °C
Index of Refraction: 1.466
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 109.4±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) =  -3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-007  (Modified Grain method)
    Subcooled liquid VP: 2.08E-005 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):  1e+006
       log Kow used: -3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55660 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.21  (KowWin est)
  Log Kaw used:  -14.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5801
   Biowin2 (Non-Linear Model)     :   0.5624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0905  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6504
   Biowin6 (MITI Non-Linear Model):   0.7976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1178
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0034 E-12 cm3/molecule-sec
      Half-Life =     5.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086
      Log Koc:  0.611 

 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: -3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.608E+012  hours   (1.087E+011 days)
    Half-Life from Model Lake : 2.845E+013  hours   (1.186E+012 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       6.03e-009       128          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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