ChemSpider 2D Image | Dimethyl 2,2'-[(Z)-1,2-dichloro-1,2-ethenediyl]dibenzoate | C18H14Cl2O4

Dimethyl 2,2'-[(Z)-1,2-dichloro-1,2-ethenediyl]dibenzoate

  • Molecular FormulaC18H14Cl2O4
  • Average mass365.207 Da
  • Monoisotopic mass364.026917 Da
  • ChemSpider ID5410962

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-[(Z)-1,2-Dichloro-1,2-éthènediyl]dibenzoate de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,2'-[(Z)-1,2-dichloro-1,2-ethenediyl]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[(Z)-1,2-dichloro-1,2-ethenediyl]dibenzoate [ACD/IUPAC Name]
Dimethyl-2,2'-[(Z)-1,2-dichlor-1,2-ethendiyl]dibenzoat [German] [ACD/IUPAC Name]
(Z)-dimethyl 2,2'-(1,2-dichloroethene-1,2-diyl)dibenzoate
861515-69-7 [RN]
MFCD01110690

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

ZINC03845502 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 182.5±27.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6814.23
    ACD/KOC (pH 5.5): 19299.72
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6814.23
    ACD/KOC (pH 7.4): 19299.72
    Polar Surface Area: 53 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 277.9±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 5.34E-006 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):  0.1891
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66231 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3818
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2279
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000712 Pa (5.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4641 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.856 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.515315 E-17 cm3/molecule-sec
      Half-Life =     2.224 Days (at 7E11 mol/cm3)
      Half-Life =     53.373 Hrs
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.288 (BCF = 1941)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.206E+005  hours   (1.753E+004 days)
    Half-Life from Model Lake : 4.589E+006  hours   (1.912E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0169          22.8         1000       
   Water     7.3             900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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