ChemSpider 2D Image | (2S)-2-Methylbutanoate | C5H9O2

(2S)-2-Methylbutanoate

  • Molecular FormulaC5H9O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323417

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Methylbutanoate [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, ion(1-), (2S)- [ACD/Index Name]
(2S)-2-methylbutyrate
(2S)-2-methylbutyric acid anion
(S)-2-methylbutanoate
(S)-2-methylbutyrate
(S)-α-methylbutyrate
116-53-0 [RN]

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

ZINC00391203 [DBID]
  • Miscellaneous

    • Chemical Class:

      A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. ChEBI CHEBI:145932

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

No predicted properties have been calculated for this compound.

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) =  1.18
       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):  1.12  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-80 deg C
    BP  (exp database):  177 deg C
    VP  (exp database):  4.91E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.811e+004
       log Kow used: 1.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.5e+004 mg/L (20 deg C)
        Exper. Ref:  RIEMENSCHNEIDER,W (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53838 mg/L
    Wat Sol (Exper. database match) =  45000.00
       Exper. Ref:  RIEMENSCHNEIDER,W (1986)

 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:   1.28E-006  atm-m3/mole
   Exper Database: 1.47E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (exp database)
  Log Kaw used:  -4.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.401
      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):  65.5 Pa (0.491 mm Hg)
  Log Koa (Koawin est  ): 5.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-008 
       Octanol/air (Koa) model:  6.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-006 
       Mackay model           :  3.67E-006 
       Octanol/air (Koa) model:  4.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7930 E-12 cm3/molecule-sec
      Half-Life =     2.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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: 1.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      403.5  hours   (16.81 days)
    Half-Life from Model Lake :       4487  hours   (187 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.84            67.7         1000       
   Water     36.8            208          1000       
   Soil      57.2            416          1000       
   Sediment  0.0724          1.87e+003    0          
     Persistence Time: 268 hr

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