ChemSpider 2D Image | Isovalerate | C5H9O2

Isovalerate

  • Molecular FormulaC5H9O2
  • Average mass101.124 Da
  • Monoisotopic mass101.060806 Da
  • ChemSpider ID2823741

  • Charge - Charge

More details:

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

2-Methyl-1-propyl formate
3-Methylbutanoat [German] [ACD/IUPAC Name]
3-Methylbutanoate [ACD/IUPAC Name]
3-Méthylbutanoate [French] [ACD/IUPAC Name]
3-METHYLBUTYRATE
3-Methyl-n-butyrate
b-Methylbutyrate
Butanoic acid, 3-methyl-, ion(1-) [ACD/Index Name]
Isopentanoate
Isopropylacetat [German]
More...

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

ZINC00388188 [DBID]
  • Miscellaneous

    • Chemical Class:

      A branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. ChEBI CHEBI:48942

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

Density:
Boiling Point: 175.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 45.4±6.0 kJ/mol
Flash Point: 70.6±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.46
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.49
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.3 deg C
    BP  (exp database):  176.5 deg C
    VP  (exp database):  4.40E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.924e+004
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.07e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53838 mg/L
    Wat Sol (Exper. database match) =  40700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-006  atm-m3/mole
   Group Method:   9.96E-007  atm-m3/mole
   Exper Database: 8.33E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -4.468  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7716
   Biowin2 (Non-Linear Model)     :   0.9004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3381  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5890
   Biowin6 (MITI Non-Linear Model):   0.7466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7239
 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):  58.7 Pa (0.44 mm Hg)
  Log Koa (Koawin est  ): 5.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-008 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  8.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1024 E-12 cm3/molecule-sec
      Half-Life =     2.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.423
      Log Koc:  0.534 

 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: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  8.33E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      711.3  hours   (29.64 days)
    Half-Life from Model Lake :       7845  hours   (326.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.18            62.6         1000       
   Water     36.5            208          1000       
   Soil      58.2            416          1000       
   Sediment  0.0714          1.87e+003    0          
     Persistence Time: 274 hr

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