ChemSpider 2D Image | 2,3-DIMETHYLBUTYRIC ACID | C6H12O2

2,3-DIMETHYLBUTYRIC ACID

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID24786

More details:

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

2,3-Dimethylbutanoic acid [ACD/IUPAC Name]
2,3-Dimethylbutanoic Acid, (2R)-
2,3-Dimethylbutanoic Acid, (2S)-
2,3-Dimethylbutansäure [German] [ACD/IUPAC Name]
2,3-DIMETHYLBUTYRIC ACID
22160-11-8 [RN]
238-208-0 [EINECS]
244-813-0 [EINECS]
Acide 2,3-diméthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,3-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A branched C<smallsub>4</smallsub> short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possib le enantiomers. ChEBI CHEBI:38650
      A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possib; le enantiomers. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38650
      A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers. ChEBI CHEBI:38650
  • Gas Chromatography

    • Retention Index (Linear):

      874 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14287617; Active phase: DB-1; Data type: Linear RI; Authors: Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M., Flavor Database, 2002.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 190.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.1±6.0 kJ/mol
Flash Point: 83.4±9.8 °C
Index of Refraction: 1.423
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 25.92
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 123.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.545  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1.5 deg C
    BP  (exp database):  191.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6084
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29799 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 :   1.70E-006  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -4.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7649
   Biowin2 (Non-Linear Model)     :   0.8810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3071  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4476
   Biowin6 (MITI Non-Linear Model):   0.5413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4524
 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):  66.1 Pa (0.496 mm Hg)
  Log Koa (Koawin est  ): 6.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-008 
       Octanol/air (Koa) model:  2.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-006 
       Mackay model           :  3.63E-006 
       Octanol/air (Koa) model:  2.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1977 E-12 cm3/molecule-sec
      Half-Life =     2.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.778
      Log Koc:  0.762 

 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: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      290.6  hours   (12.11 days)
    Half-Life from Model Lake :       3260  hours   (135.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.77            49.4         1000       
   Water     31.4            208          1000       
   Soil      63.8            416          1000       
   Sediment  0.0913          1.87e+003    0          
     Persistence Time: 280 hr

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