ChemSpider 2D Image | (R)-p-chlorobenzhydrol | C13H11ClO

(R)-p-chlorobenzhydrol

  • Molecular FormulaC13H11ClO
  • Average mass218.679 Da
  • Monoisotopic mass218.049850 Da
  • ChemSpider ID745434

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-p-chlorobenzhydrol
(R)-(4-Chlorophenyl)(phenyl)methanol [ACD/IUPAC Name]
(R)-(4-Chlorophényl)(phényl)méthanol [French] [ACD/IUPAC Name]
(R)-(4-Chlorphenyl)(phenyl)methanol [German] [ACD/IUPAC Name]
(R)-4-chlorobenzhydrol
(R)-4-chloro-diphenylmethanol
123535-85-3 [RN]
4-chlorobenzhydrol
Benzenemethanol, 4-chloro-α-phenyl-, (αR)- [ACD/Index Name]
PA8COP3FYC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00388155 [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: 352.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 166.8±23.7 °C
Index of Refraction: 1.609
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.13
ACD/KOC (pH 5.5): 1583.33
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.13
ACD/KOC (pH 7.4): 1583.32
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 179.0±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) =  3.35
    Log Kow (Exper. database match) =  3.61
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-006  (Modified Grain method)
    MP  (exp database):  60.75 deg C
    Subcooled liquid VP: 1.58E-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):  93.51
       log Kow used: 3.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  71 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.782 mg/L
    Wat Sol (Exper. database match) =  71.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (exp database)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7478
   Biowin2 (Non-Linear Model)     :   0.6910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0410
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 9.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2065 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  933.7
      Log Koc:  2.970 

 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 = 1.430 (BCF = 26.9)
       log Kow used: 3.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.66E+004  hours   (2775 days)
    Half-Life from Model Lake : 7.267E+005  hours   (3.028E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0843          19.4         1000       
   Water     12.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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