ChemSpider 2D Image | Dimethyl 4,4'-Stilbenedicarboxylate | C18H16O4

Dimethyl 4,4'-Stilbenedicarboxylate

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID4527298
  • Double-bond stereo - Double-bond stereo


More details:






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

10374-80-8 [RN]
4,4'-[(E)-1,2-Éthènediyl]dibenzoate de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[(E)-1,2-ethenediyl]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 4,4'-(E)-ethene-1,2-diyldibenzoate
Dimethyl 4,4'-[(E)-1,2-ethenediyl]dibenzoate [ACD/IUPAC Name]
Dimethyl 4,4'-Stilbenedicarboxylate
DIMETHYL TRANS-STILBENE-4,4'-DICARBOXYLATE
Dimethyl-4,4'-[(E)-1,2-ethendiyl]dibenzoat [German] [ACD/IUPAC Name]
(2S,3R,5S)-5-(7-amino-3H-imidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-tetrahydrofuran-3-ol;NSC 105017; MLS002703815
(E)-Dimethyl 4,4'-(ethene-1,2-diyl)dibenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02149936 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 226.3±24.1 °C
Index of Refraction: 1.619
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1373.92
ACD/KOC (pH 5.5): 6134.10
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1373.92
ACD/KOC (pH 7.4): 6134.10
Polar Surface Area: 53 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 248.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 2.62E-005 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):  3.375
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-009  atm-m3/mole
   Group Method:   5.60E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5970
   Biowin6 (MITI Non-Linear Model):   0.4801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1102
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.0181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0131 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.6131 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.212 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.956 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): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4573
      Log Koc:  3.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.699E-002  L/mol-sec
  Kb Half-Life at pH 8:     140.751  days   
  Kb Half-Life at pH 7:       3.854  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.530 (BCF = 338.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.8E+006  hours   (7.499E+004 days)
    Half-Life from Model Lake : 1.963E+007  hours   (8.181E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00917         1.46         1000       
   Water     15.9            360          1000       
   Soil      81              720          1000       
   Sediment  3.07            3.24e+003    0          
     Persistence Time: 771 hr




                    

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