ChemSpider 2D Image | 1,1-dichloro-2-(p-chlorophenyl)-2-phenylethane | C14H11Cl3

1,1-dichloro-2-(p-chlorophenyl)-2-phenylethane

  • Molecular FormulaC14H11Cl3
  • Average mass285.596 Da
  • Monoisotopic mass283.992645 Da
  • ChemSpider ID216874

More details:

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

1,1-dichloro-2-(p-chlorophenyl)-2-phenylethane
1-Chlor-4-(2,2-dichlor-1-phenylethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(2,2-dichloro-1-phényléthyl)benzène [French] [ACD/IUPAC Name]
6952-08-5 [RN]
Benzene, 1-chloro-4- (2,2-dichloro-1-phenylethyl)-
Benzene, 1-chloro-4-(2,2-dichloro-1-phenylethyl)- [ACD/Index Name]
05/08/6952
106128-91-0 [RN]
Peptide (hydrahead-activator), 1-L-arginine-5-L-phenylalanine- (9CI)

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

207607YAUO [DBID]
UNII:207607YAUO [DBID]
C15392 [DBID]
NCIOpen2_002799 [DBID]
NSC63005 [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: 374.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 261.3±22.1 °C
Index of Refraction: 1.591
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3573.86
ACD/KOC (pH 5.5): 12159.91
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3573.86
ACD/KOC (pH 7.4): 12159.91
Polar Surface Area: 0 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 221.2±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  0.5094
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -2.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3891
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9622  (months      )
   Biowin4 (Primary Survey Model) :   3.0055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1156
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4834
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 7.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  1.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3195 E-12 cm3/molecule-sec
      Half-Life =     1.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.413E+004
      Log Koc:  4.974 

 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 = 3.326 (BCF = 2120)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.61  hours
    Half-Life from Model Lake :      344.7  hours   (14.36 days)

 Removal In Wastewater Treatment:
    Total removal:              83.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.83  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.57            35.1         1000       
   Water     6.47            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  32.3            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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