ChemSpider 2D Image | MESO-2,3-DIMETHYLSUCCINIC ACID | C6H10O4

MESO-2,3-DIMETHYLSUCCINIC ACID

  • Molecular FormulaC6H10O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323158
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-2,3-Dimethylbernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-2,3-Dimethylsuccinic acid [ACD/IUPAC Name]
210-163-1 [EINECS]
608-40-2 [RN]
Acide (2R,3S)-2,3-diméthylsuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dimethyl-, (2R,3S)- [ACD/Index Name]
MESO-2,3-DIMETHYLSUCCINIC ACID
MFCD00064229 [MDL number]
rel-(2R,3S)-2,3-Dimethylbutanedioic acid
(2R,?3S)?-?rel-2,?3-?dimethyl-?Butanedioic acid
More...

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

168017_ALDRICH [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000243  (Modified Grain method)
    MP  (exp database):  132 dec deg C
    Subcooled liquid VP: 0.00287 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):  1.67e+005
       log Kow used: 0.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7e+004 mg/L (14 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3e+004 mg/L (14 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  3e+005 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3e+004 mg/L (14 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1876e+005 mg/L
    Wat Sol (Exper. database match) =  70000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  30000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  300000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  30000.00
       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 :   9.53E-012  atm-m3/mole
   Group Method:   1.94E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.798E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.489
      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)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.6023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7188
 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):  0.383 Pa (0.00287 mm Hg)
  Log Koa (Koawin est  ): 9.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-006 
       Octanol/air (Koa) model:  0.000757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000283 
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.0571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9539 E-12 cm3/molecule-sec
      Half-Life =     2.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.62
      Log Koc:  1.246 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.648E+008  hours   (1.52E+007 days)
    Half-Life from Model Lake :  3.98E+009  hours   (1.658E+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       6.81e-005       51.8         1000       
   Water     34              208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr




                    

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