ChemSpider 2D Image | 3-Methylglutarate | C6H10O4


  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID11781

More details:

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

2-Methylglutaric acid
3-methyl-Glutaric acid
3-Methylglutaric acid
3-Methylpentandisäure [German] [ACD/IUPAC Name]
3-Methylpentanedioic acid [ACD/IUPAC Name]
Acide 3-méthylpentanedioïque [French] [ACD/IUPAC Name]
b-methyl-Glutaric acid
b-Methylglutaric acid
Pentanedioic acid, 3-methyl- [ACD/Index Name]

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

66990_FLUKA [DBID]
bmse000575 [DBID]
NSC 14870 [DBID]
NSC14870 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 299.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.3±6.0 kJ/mol
Flash Point: 148.8±16.3 °C
Index of Refraction: 1.474
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 117.2±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000454  (Modified Grain method)
    MP  (exp database):  87 deg C
    Subcooled liquid VP: 0.00179 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):  1.445e+005
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70866 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 :   9.53E-012  atm-m3/mole
   Group Method:   9.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6054  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4080  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6883
   Biowin6 (MITI Non-Linear Model):   0.7949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0162
 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):  0.239 Pa (0.00179 mm Hg)
  Log Koa (Koawin est  ): 9.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  0.000889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000454 
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.0664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8655 E-12 cm3/molecule-sec
      Half-Life =     1.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.86
      Log Koc:  1.276 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.267E+008  hours   (3.028E+007 days)
    Half-Life from Model Lake : 7.927E+009  hours   (3.303E+008 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       3.41e-005       43.8         1000       
   Water     33.9            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr


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