ChemSpider 2D Image | H2SDC | C16H12O4

H2SDC

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID4524413

  • Double-bond stereo - Double-bond stereo

More details:

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

100-31-2 [RN]
202-838-4 [EINECS]
4,4'-(1,2-Ethenediyl)bisbenzoic acid
4,4'-(E)-Ethene-1,2-diyldibenzoic acid
4,4'-[(E)-1,2-Ethendiyl]dibenzoesäure [German] [ACD/IUPAC Name]
4,4'-[(E)-1,2-Ethenediyl]dibenzoic acid [ACD/IUPAC Name]
4,4'-Dicarboxystilbene
4,4'-Stilbenedicarboxylic acid
Acide 4,4'-[(E)-1,2-éthènediyl]dibenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'- (1,2-ethenediyl)bis-
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 281.4±23.6 °C
Index of Refraction: 1.713
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 7.92
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 197.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  4.078
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-014  atm-m3/mole
   Group Method:   3.54E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9735
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7461
   Biowin6 (MITI Non-Linear Model):   0.6657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4567
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 15.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  2.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7975 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.3975 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9009
      Log Koc:  3.955 

 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: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.709E+011  hours   (1.129E+010 days)
    Half-Life from Model Lake : 2.955E+012  hours   (1.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.41e-007       1.46         1000       
   Water     15.2            360          1000       
   Soil      81.1            720          1000       
   Sediment  3.66            3.24e+003    0          
     Persistence Time: 810 hr

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