ChemSpider 2D Image | IN00284 | C22H18O12

IN00284

  • Molecular FormulaC22H18O12
  • Average mass474.371 Da
  • Monoisotopic mass474.079834 Da
  • ChemSpider ID4953502

  • Double-bond stereo - Double-bond stereo

    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{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}bernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-2,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}succinic acid [ACD/IUPAC Name]
(2R,3S)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Acide (2R,3S)-2,3-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2R,3S)- [ACD/Index Name]
IN00284
(2R,3S)-2,3-bis((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)succinic acid
(2S,1R)-1,2-Bis(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)ethane-1,2-dicarboxylic acid
(2S,1R)-1,2-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethane-1,2-dicarboxylic acid
Butanedioic acid, 2,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (R*,S*-(E,E))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS072985 [DBID]
AIDS-072985 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 785.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 272.9±26.4 °C
Index of Refraction: 1.726
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.81
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 92.1±3.0 dyne/cm
Molar Volume: 289.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-019  (Modified Grain method)
    Subcooled liquid VP: 6.64E-016 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):  25.62
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1951.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -32.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4787
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3860  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5511  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5803
   Biowin6 (MITI Non-Linear Model):   0.1949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6778
 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):  8.85E-014 Pa (6.64E-016 mm Hg)
  Log Koa (Koawin est  ): 35.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+007 
       Octanol/air (Koa) model:  6.43E+022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9479 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.2679 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.347 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.585E+004
      Log Koc:  4.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.703E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.290  years  
  Kb Half-Life at pH 7:      12.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+031  hours   (5.313E+029 days)
    Half-Life from Model Lake : 1.391E+032  hours   (5.796E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       9.2e-018        2.34         1000       
   Water     18.7            208          1000       
   Soil      81              416          1000       
   Sediment  0.248           1.87e+003    0          
     Persistence Time: 463 hr

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