ChemSpider 2D Image | (2R,3S)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acid | C20H18O8

(2R,3S)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acid

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID5361020

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2,3-Bis[(4-methylbenzoyl)oxy]bernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acid [ACD/IUPAC Name]
Acide (2R,3S)-2,3-bis[(4-méthylbenzoyl)oxy]succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3S)- [ACD/Index Name]
(2R,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
(2R,3S)-rel-2,3-Bis[(4-methylbenzoyl)oxy]-butanedioicAcid
1308286-11-4 [RN]
32634-66-5 [RN]
790681-49-1 [RN]
MFCD00063877

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 626.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 223.2±25.0 °C
    Index of Refraction: 1.597
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 127 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 281.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-011  (Modified Grain method)
    Subcooled liquid VP: 5.75E-009 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):  0.5109
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -14.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1667
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2053  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3823  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6598
   Biowin6 (MITI Non-Linear Model):   0.4774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2854
 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):  7.67E-007 Pa (5.75E-009 mm Hg)
  Log Koa (Koawin est  ): 19.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  7.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3194 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1840
      Log Koc:  3.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.884E-002  L/mol-sec
  Kb Half-Life at pH 8:     278.133  days   
  Kb Half-Life at pH 7:       7.615  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+013  hours   (6.542E+011 days)
    Half-Life from Model Lake : 1.713E+014  hours   (7.136E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       2.56e-007       15.7         1000       
   Water     12.8            360          1000       
   Soil      73.1            720          1000       
   Sediment  14              3.24e+003    0          
     Persistence Time: 899 hr

    Click to predict properties on the Chemicalize site


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