ChemSpider 2D Image | tris(4-chlorophenyl)methane | C19H13Cl3

tris(4-chlorophenyl)methane

  • Molecular FormulaC19H13Cl3
  • Average mass347.665 Da
  • Monoisotopic mass346.008270 Da
  • ChemSpider ID83290

More details:

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

1,1',1''-Methanetriyltris(4-chlorobenzene) [ACD/IUPAC Name]
1,1',1''-Méthanetriyltris(4-chlorobenzène) [French] [ACD/IUPAC Name]
1,1',1''-Methantriyltris(4-chlorbenzol) [German] [ACD/IUPAC Name]
1-[bis(4-chlorophenyl)methyl]-4-chloro-benzene
27575-78-6 [RN]
Benzene, 1,1',1''-methylidynetris[4-chloro- [ACD/Index Name]
tris(4-chlorophenyl)methane
[27575-78-6] [RN]
1-[bis(4-chlorophenyl)methyl]-4-chlorobenzene
1933700-48-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 441.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 312.2±22.9 °C
Index of Refraction: 1.623
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 192543.02
ACD/KOC (pH 5.5): 210979.94
ACD/LogD (pH 7.4): 7.26
ACD/BCF (pH 7.4): 192543.02
ACD/KOC (pH 7.4): 210979.94
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 268.5±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.003731
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -3.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0894
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5973
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.00759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8918 E-12 cm3/molecule-sec
      Half-Life =     1.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.889E+006
      Log Koc:  6.276 

 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 = 4.399 (BCF = 2.505e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         71  hours   (2.958 days)
    Half-Life from Model Lake :      930.9  hours   (38.79 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       0.0824          37.2         1000       
   Water     0.759           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.4            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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