ChemSpider 2D Image | 4-Chlorobenzyl diphenyl carbinol | C20H17ClO

4-Chlorobenzyl diphenyl carbinol

  • Molecular FormulaC20H17ClO
  • Average mass308.801 Da
  • Monoisotopic mass308.096802 Da
  • ChemSpider ID1064750

More details:

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

109936-21-2 [RN]
2-(4-CHLOROPHENYL)-1,1-DIPHENYLETHANOL [ACD/IUPAC Name]
2-(4-Chlorophényl)-1,1-diphényléthanol [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1,1-diphenylethanol [German] [ACD/IUPAC Name]
4-Chlorobenzyl diphenyl carbinol
Benzeneethanol, 4-chloro-α,α-diphenyl- [ACD/Index Name]
MFCD00017507 [MDL number]
[109936-21-2] [RN]
2-(4-chlorophenyl)-1,1-diphenylethan-1-ol
3-(1-p-tolyl-1H-pyrazol-5-yl)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICCB1_000123 [DBID]
ZINC01081149 [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: 423.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 209.9±27.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4575.18
    ACD/KOC (pH 5.5): 14511.53
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4575.17
    ACD/KOC (pH 7.4): 14511.50
    Polar Surface Area: 20 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 256.4±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 4.96E-008 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):  0.6874
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5450
   Biowin2 (Non-Linear Model)     :   0.2809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0672  (months      )
   Biowin4 (Primary Survey Model) :   3.0247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9219
 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):  6.61E-006 Pa (4.96E-008 mm Hg)
  Log Koa (Koawin est  ): 12.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.454 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9518 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.084E+004
      Log Koc:  4.784 

 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 = 3.547 (BCF = 3524)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.402E+005  hours   (3.084E+004 days)
    Half-Life from Model Lake : 8.075E+006  hours   (3.365E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0532          18.4         1000       
   Water     4.27            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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