ChemSpider 2D Image | MFCD00134573 | C7H12O4

MFCD00134573

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID8009757

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Méthylsuccinate de diméthyle [French] [ACD/IUPAC Name]
22644-27-5 [RN]
butanedioic acid, 2-methyl-, dimethyl ester, (2R)- [ACD/Index Name]
Dimethyl (2R)-2-methylsuccinate [ACD/IUPAC Name]
Dimethyl (R)-(+)-Methylsuccinate
Dimethyl-(2R)-2-methylsuccinat [German] [ACD/IUPAC Name]
MFCD00134573
(R)-(-)-2-methylsuccinic acid dimethyl ester
(R)-(+)-dimethyl-2-methyl succinate
(R)-(+)-Methylsuccinic acid dimethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1706307 [DBID]
382094_ALDRICH [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 196.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 43.2±3.0 kJ/mol
    Flash Point: 83.3±0.0 °C
    Index of Refraction: 1.416
    Molar Refractivity: 38.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.11
    ACD/KOC (pH 5.5): 59.48
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.11
    ACD/KOC (pH 7.4): 59.48
    Polar Surface Area: 53 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 31.1±3.0 dyne/cm
    Molar Volume: 151.4±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  196 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.356e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37666 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-007  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0197
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1256  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9231
   Biowin6 (MITI Non-Linear Model):   0.9602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8012
 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):  53.6 Pa (0.402 mm Hg)
  Log Koa (Koawin est  ): 5.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-008 
       Octanol/air (Koa) model:  5.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.48E-006 
       Octanol/air (Koa) model:  4.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6983 E-12 cm3/molecule-sec
      Half-Life =     6.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.412E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.107  days   
  Kb Half-Life at pH 7:       3.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5256  hours   (219 days)
    Half-Life from Model Lake : 5.745E+004  hours   (2394 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            151          1000       
   Water     38.5            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 496 hr

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