ChemSpider 2D Image | Benzhydrol | C13H12O

Benzhydrol

  • Molecular FormulaC13H12O
  • Average mass184.234 Da
  • Monoisotopic mass184.088821 Da
  • ChemSpider ID6770

More details:



Featured data source



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

202-033-8 [EINECS]
91-01-0 [RN]
Benzenemethanol, α-phenyl-
Benzenemethanol, α-phenyl- [ACD/Index Name]
Benzhydrol [Wiki]
benzhydryl alcohol
benzohydrol
Diphenylcarbinol
Diphenylmethanol [ACD/IUPAC Name]
Diphenylmethanol [German] [ACD/IUPAC Name]
More...

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

DC7452000 [DBID]
S4HQ1H8OWD [DBID]
42880_FLUKA [DBID]
564192_ALDRICH [DBID]
AI3-03066 [DBID]
AIDS017542 [DBID]
AIDS-017542 [DBID]
B4856_ALDRICH [DBID]
BRN 1424379 [DBID]
C020225 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 299.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 140.8±15.1 °C
Index of Refraction: 1.599
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.99
ACD/KOC (pH 5.5): 794.15
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.99
ACD/KOC (pH 7.4): 794.15
Polar Surface Area: 20 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 167.1±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) =  2.71
    Log Kow (Exper. database match) =  2.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-005  (Modified Grain method)
    MP  (exp database):  69 deg C
    BP  (exp database):  298 deg C
    VP  (exp database):  2.73E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 7.44E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  891.1
       log Kow used: 2.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  520 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.94 mg/L
    Wat Sol (Exper. database match) =  520.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.32E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (exp database)
  Log Kaw used:  -6.268  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0747
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3976
   Biowin6 (MITI Non-Linear Model):   0.4194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4840
 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):  0.00992 Pa (7.44E-005 mm Hg)
  Log Koa (Koawin est  ): 8.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.000213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1819 E-12 cm3/molecule-sec
      Half-Life =     0.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.5
      Log Koc:  2.761 

 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 = 0.706 (BCF = 5.08)
       log Kow used: 2.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.021E+004  hours   (2509 days)
    Half-Life from Model Lake : 6.569E+005  hours   (2.737E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.199           15.9         1000       
   Water     19.1            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 694 hr




                    

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