ChemSpider 2D Image | (2-Bromophenyl)(phenyl)methanol | C13H11BrO

(2-Bromophenyl)(phenyl)methanol

  • Molecular FormulaC13H11BrO
  • Average mass263.130 Da
  • Monoisotopic mass261.999329 Da
  • ChemSpider ID9600394

More details:

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

(2-Bromophenyl)(phenyl)methanol [ACD/IUPAC Name]
(2-Bromophényl)(phényl)méthanol [French] [ACD/IUPAC Name]
(2-Bromphenyl)(phenyl)methanol [German] [ACD/IUPAC Name]
59142-47-1 [RN]
Benzenemethanol, 2-bromo-α-phenyl- [ACD/Index Name]
2-bromo-α-phenylbenzenemethanol
MFCD08443159

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 371.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 178.6±23.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.88
    ACD/KOC (pH 5.5): 1800.55
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 247.88
    ACD/KOC (pH 7.4): 1800.54
    Polar Surface Area: 20 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 183.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  54.49
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.561E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.6251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3214
   Biowin6 (MITI Non-Linear Model):   0.2278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3612
 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):  0.000925 Pa (6.94E-006 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0330 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  953.2
      Log Koc:  2.979 

 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 = 1.422 (BCF = 26.41)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+005  hours   (5661 days)
    Half-Life from Model Lake : 1.482E+006  hours   (6.177E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0525          19.7         1000       
   Water     11.9            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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