ChemSpider 2D Image | MFCD05154953 | C16H12ClFN2O

MFCD05154953

  • Molecular FormulaC16H12ClFN2O
  • Average mass302.731 Da
  • Monoisotopic mass302.062225 Da
  • ChemSpider ID3046770

More details:

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

(3-(4-CHLOROPHENYL)-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHANOL
[3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanol [ACD/IUPAC Name]
[3-(4-Chlorophényl)-1-(4-fluorophényl)-1H-pyrazol-4-yl]méthanol [French] [ACD/IUPAC Name]
[3-(4-Chlorphenyl)-1-(4-fluorphenyl)-1H-pyrazol-4-yl]methanol [German] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 3-(4-chlorophenyl)-1-(4-fluorophenyl)- [ACD/Index Name]
618441-64-8 [RN]
MFCD05154953

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.6±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.49
ACD/KOC (pH 5.5): 1926.78
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.49
ACD/KOC (pH 7.4): 1926.78
Polar Surface Area: 38 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 229.6±7.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 9.76E-009 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):  11.81
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.387E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2303
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0766  (months      )
   Biowin4 (Primary Survey Model) :   3.3885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0145
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2996
 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):  1.3E-006 Pa (9.76E-009 mm Hg)
  Log Koa (Koawin est  ): 15.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  540 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4551 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3517
      Log Koc:  3.546 

 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 = 1.356 (BCF = 22.69)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.83E+010  hours   (1.179E+009 days)
    Half-Life from Model Lake : 3.087E+011  hours   (1.286E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.97e-005       4.11         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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