ChemSpider 2D Image | 1,1'-[(E)-1,2-Ethenediyl]bis(3-chlorobenzene) | C14H10Cl2

1,1'-[(E)-1,2-Ethenediyl]bis(3-chlorobenzene)

  • Molecular FormulaC14H10Cl2
  • Average mass249.135 Da
  • Monoisotopic mass248.015961 Da
  • ChemSpider ID9428721

  • Double-bond stereo - Double-bond stereo

More details:

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

1,1'-[(E)-1,2-Ethendiyl]bis(3-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-[(E)-1,2-Ethenediyl]bis(3-chlorobenzene) [ACD/IUPAC Name]
1,1'-[(E)-1,2-Éthènediyl]bis(3-chlorobenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(E)-1,2-ethenediyl]bis[3-chloro- [ACD/Index Name]
BENZENE, 1,1'-(1Z)-1,2-ETHENEDIYLBIS[3-CHLORO-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 168.3±18.4 °C
Index of Refraction: 1.670
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7635.49
ACD/KOC (pH 5.5): 20937.52
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7635.49
ACD/KOC (pH 7.4): 20937.52
Polar Surface Area: 0 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 196.5±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000308 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):  0.2596
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-005  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.1576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0614
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8789
 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):  0.0411 Pa (0.000308 mm Hg)
  Log Koa (Koawin est  ): 8.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-005 
       Octanol/air (Koa) model:  5.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00263 
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.00455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9791 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.5791 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.928 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): 0.00422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 3.776 (BCF = 5973)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.72  hours   (1.155 days)
    Half-Life from Model Lake :      434.7  hours   (18.11 days)

 Removal In Wastewater Treatment:
    Total removal:              91.16  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.34  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0225          1.45         1000       
   Water     3.65            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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