ChemSpider 2D Image | MFCD00229550 | C14H10Cl4

MFCD00229550

  • Molecular FormulaC14H10Cl4
  • Average mass320.041 Da
  • Monoisotopic mass317.953674 Da
  • ChemSpider ID3321481

More details:

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

1,1'-(1,2-Ethandiyl)bis(2,6-dichlorbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bis(2,6-dichlorobenzene) [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)bis(2,6-dichlorobenzène) [French] [ACD/IUPAC Name]
1,3-DICHLORO-2-[2-(2,6-DICHLOROPHENYL)ETHYL]BENZENE
Benzene, 1,1'-(1,2-ethanediyl)bis[2,6-dichloro- [ACD/Index Name]
MFCD00229550
1,2-bis-(2,6-dichlorophenyl)ethane
62120-70-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 174.9±23.9 °C
Index of Refraction: 1.609
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 86969.09
ACD/KOC (pH 5.5): 119447.49
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 86969.09
ACD/KOC (pH 7.4): 119447.49
Polar Surface Area: 0 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 230.8±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-006  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.005277
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-004  atm-m3/mole
   Group Method:   9.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.775E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -2.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0252
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5158  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5876  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2774
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5892
 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):  0.00633 Pa (4.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000474 
       Octanol/air (Koa) model:  0.000653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.0497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6487 E-12 cm3/molecule-sec
      Half-Life =     2.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+005
      Log Koc:  5.192 

 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 = 4.375 (BCF = 2.374e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.58  hours
    Half-Life from Model Lake :      287.2  hours   (11.97 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.135           55.2         1000       
   Water     0.793           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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