ChemSpider 2D Image | 3-METHYLBENZYLSUCCINIC ACID | C12H14O4

3-METHYLBENZYLSUCCINIC ACID

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID198493

More details:

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

2-(3-Methylbenzyl)bernsteinsäure [German] [ACD/IUPAC Name]
2-(3-Methylbenzyl)succinic acid [ACD/IUPAC Name]
3-METHYLBENZYLSUCCINIC ACID
6315-20-4 [RN]
Acide 2-(3-méthylbenzyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, (3-methylphenyl)methyl-
Butanedioic acid, 2-[(3-methylphenyl)methyl]- [ACD/Index Name]
m-Methylbenzylsuccinic acid
(3-methylbenzyl)butanedioic acid
(3-methylbenzyl)succinic acid
More...

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

H2O5G9W333 [DBID]
UNII:H2O5G9W333 [DBID]
BAS 00188747 [DBID]
NSC20718 [DBID]
  • Miscellaneous

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 178.0±20.2 °C
Index of Refraction: 1.562
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.39
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  1912
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.56 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 :   6.40E-013  atm-m3/mole
   Group Method:   1.99E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2876  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4307
   Biowin6 (MITI Non-Linear Model):   0.3479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1945
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 12.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0362 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  712.4
      Log Koc:  2.853 

 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: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.386E+010  hours   (1.828E+009 days)
    Half-Life from Model Lake : 4.785E+011  hours   (1.994E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       6.64e-007       14.2         1000       
   Water     23.3            208          1000       
   Soil      76.6            416          1000       
   Sediment  0.069           1.87e+003    0          
     Persistence Time: 438 hr

Click to predict properties on the Chemicalize site


Advertisement