ChemSpider 2D Image | Methylmalonic acid | C4H6O4

Methylmalonic acid

  • Molecular FormulaC4H6O4
  • Average mass118.088 Da
  • Monoisotopic mass118.026611 Da
  • ChemSpider ID473

More details:

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

2-Methylmalonic acid
516-05-2 [RN]
Acide méthylmalonique [French] [ACD/IUPAC Name]
methyl-Malonic acid
Methylmalonic acid [ACD/IUPAC Name] [Wiki]
Methylmalonsäure [German] [ACD/IUPAC Name]
methyl-Propanedioic acid
Methylpropanedioic acid
Propanedioic acid, 2-methyl- [ACD/Index Name]

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

67750_FLUKA [DBID]
AI3-19472 [DBID]
bmse000398 [DBID]
BRN 1756084 [DBID]
C02170 [DBID]
CHEBI:30860 [DBID]
CPD-546 [DBID]
NSC 25201 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.5±6.0 kJ/mol
Flash Point: 170.2±19.7 °C
Index of Refraction: 1.474
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -3.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 84.2±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000715  (Modified Grain method)
    MP  (exp database):  135 dec deg C
    Subcooled liquid VP: 0.00912 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: -0.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.79e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7906e+005 mg/L
    Wat Sol (Exper. database match) =  679000.00
       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 :   5.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -9.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6674  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4485  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6729
   Biowin6 (MITI Non-Linear Model):   0.7867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9642
 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):  1.22 Pa (0.00912 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.91E-005 
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2985 E-12 cm3/molecule-sec
      Half-Life =     4.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000143 (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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+008  hours   (4.9E+006 days)
    Half-Life from Model Lake : 1.283E+009  hours   (5.346E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000191        112          1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr


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