ChemSpider 2D Image | (3,4-Difluorophenyl)(3-methylphenyl)methanol | C14H12F2O

(3,4-Difluorophenyl)(3-methylphenyl)methanol

  • Molecular FormulaC14H12F2O
  • Average mass234.241 Da
  • Monoisotopic mass234.085617 Da
  • ChemSpider ID2039055

More details:

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

(3,4-Difluorophenyl)(3-methylphenyl)methanol [ACD/IUPAC Name]
(3,4-Difluorophényl)(3-méthylphényl)méthanol [French] [ACD/IUPAC Name]
(3,4-Difluorphenyl)(3-methylphenyl)methanol [German] [ACD/IUPAC Name]
842140-74-3 [RN]
Benzenemethanol, 3,4-difluoro-α-(3-methylphenyl)- [ACD/Index Name]
(3,4-difluorophenyl)-(3-methylphenyl)methanol
(3,4-Difluorophenyl)(m-tolyl)methanol
3,4-Difluoro-3'-methylbenzhydrol
MFCD06201269

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 333.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 155.2±26.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 144.25
    ACD/KOC (pH 5.5): 1222.08
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 144.25
    ACD/KOC (pH 7.4): 1222.07
    Polar Surface Area: 20 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 191.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-006  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  70.23
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7706
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9528  (months      )
   Biowin4 (Primary Survey Model) :   3.5976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3004
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0378
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 9.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.0768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0983 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2500
      Log Koc:  3.398 

 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 = 1.467 (BCF = 29.28)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.394E+004  hours   (1414 days)
    Half-Life from Model Lake : 3.704E+005  hours   (1.543E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0884          12.2         1000       
   Water     10.4            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  1.35            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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