ChemSpider 2D Image | Bis(p-chlorophenyl)ethane | C14H12Cl2

Bis(p-chlorophenyl)ethane

  • Molecular FormulaC14H12Cl2
  • Average mass251.151 Da
  • Monoisotopic mass250.031601 Da
  • ChemSpider ID18010

More details:

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

1,1'-(1,1-Ethandiyl)bis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,1-Ethanediyl)bis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-(1,1-Éthanediyl)bis(4-chlorobenzène) [French] [ACD/IUPAC Name]
1,1-Bis(4-chlorophenyl)ethane
1,1'-Ethane-1,1-diylbis(4-chlorobenzene)
3547-04-4 [RN]
Benzene, 1,1'-ethylidenebis[4-chloro- [ACD/Index Name]
Bis(p-chlorophenyl)ethane
1,1'-(ethylidene)bis(4-chlorobenzene)
1,1-bis(P-chlorophenyl)ethane
More...

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

AI3-18063 [DBID]
BRN 1963932 [DBID]
K 3926 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1862 (estimated with error: 72) NIST Spectra mainlib_117323
      1950 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 215 C; CAS no: 3547044; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Yunes, R.A., Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds, J. Chromatogr., 598, 1992, 243-250.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 143.6±15.9 °C
Index of Refraction: 1.581
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7118.78
ACD/KOC (pH 5.5): 19913.28
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7118.78
ACD/KOC (pH 7.4): 19913.28
Polar Surface Area: 0 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 210.0±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000346  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  320 deg C
    Subcooled liquid VP: 0.000671 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):  0.5281
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.165E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -1.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3178
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1561  (months      )
   Biowin4 (Primary Survey Model) :   3.0862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0337
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8928
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 7.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  4.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.000378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4085 E-12 cm3/molecule-sec
      Half-Life =     1.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 3.488 (BCF = 3076)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.268  hours
    Half-Life from Model Lake :      179.4  hours   (7.477 days)

 Removal In Wastewater Treatment:
    Total removal:              87.77  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.96  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.812           47.5         1000       
   Water     4.49            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  34.2            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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