ChemSpider 2D Image | 2-Chlorotrityl Chloride | C19H14Cl2

2-Chlorotrityl Chloride

  • Molecular FormulaC19H14Cl2
  • Average mass313.220 Da
  • Monoisotopic mass312.047241 Da
  • ChemSpider ID85300

More details:

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

1-Chlor-2-[chlor(diphenyl)methyl]benzol [German] [ACD/IUPAC Name]
1-chloro-2-(chlorodiphenylmethyl)benzene
1-Chloro-2-[chloro(diphenyl)methyl]benzene [ACD/IUPAC Name]
1-Chloro-2-[chloro(diphényl)méthyl]benzène [French] [ACD/IUPAC Name]
255-647-3 [EINECS]
2-Chlorotrityl Chloride
42074-68-0 [RN]
Benzene, 1-chloro-2-(chlorodiphenylmethyl)- [ACD/Index Name]
Chloro(2-chlorophenyl)diphenylmethane
MFCD00040399 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1983914 [DBID]
26568_FLUKA [DBID]
26569_FLUKA [DBID]
532282_ALDRICH [DBID]
532290_ALDRICH [DBID]
532304_ALDRICH [DBID]
554790_ALDRICH [DBID]
73311_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.2±20.9 °C
Index of Refraction: 1.614
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16266.88
ACD/KOC (pH 5.5): 35978.15
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16266.88
ACD/KOC (pH 7.4): 35978.15
Polar Surface Area: 0 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 256.1±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.04935
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033948 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.842E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3769
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9591  (months      )
   Biowin4 (Primary Survey Model) :   2.9862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0298
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8147
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2370 E-12 cm3/molecule-sec
      Half-Life =     1.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+006
      Log Koc:  6.061 

 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 = 4.095 (BCF = 1.245e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      104.4  hours   (4.35 days)
    Half-Life from Model Lake :       1287  hours   (53.64 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           25.1         1000       
   Water     2.37            1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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