ChemSpider 2D Image | (R,R)-Di-p-anisoyltartaric acid | C20H18O10

(R,R)-Di-p-anisoyltartaric acid

  • Molecular FormulaC20H18O10
  • Average mass418.351 Da
  • Monoisotopic mass418.089996 Da
  • ChemSpider ID9879141
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-2,3-Bis[(4-methoxybenzoyl)oxy]bernsteinsäure [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Bis[(4-methoxybenzoyl)oxy]succinic acid [ACD/IUPAC Name]
(2R,3R)-2,3-Bis{[(4-methoxyphenyl)carbonyl]oxy}butanedioic acid
(R,R)-Di-p-anisoyltartaric acid
50583-51-2 [RN]
Acide (2R,3R)-2,3-bis[(4-méthoxybenzoyl)oxy]succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2R,3R)- [ACD/Index Name]
(-)-(L)-DMTA
(-)-Bis(4-methoxybenzoyl)-L-tartaric Acid
(-)-Di-p-anisoyl-L-tartaric Acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 241.6±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.97
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 297.1±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  2.026
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -17.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3059
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1680  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6274  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8730
   Biowin6 (MITI Non-Linear Model):   0.7418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6551
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 21.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  3.19E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6319 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.4
      Log Koc:  2.551 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.957E-002  L/mol-sec
  Kb Half-Life at pH 8:     134.664  days   
  Kb Half-Life at pH 7:       3.687  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.676E+015  hours   (2.365E+014 days)
    Half-Life from Model Lake : 6.191E+016  hours   (2.58E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       3.63e-009       5.39         1000       
   Water     15.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  2.21            3.24e+003    0          
     Persistence Time: 799 hr




                    

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