ChemSpider 2D Image | [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanol | C16H13ClN2O

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanol

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID647008

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

(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methanol
[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methanol [ACD/IUPAC Name]
[3-(4-Chlorophényl)-1-phényl-1H-pyrazol-4-yl]méthanol [French] [ACD/IUPAC Name]
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanol
[3-(4-Chlorphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol [German] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 3-(4-chlorophenyl)-1-phenyl- [ACD/Index Name]
253-145-9 [EINECS]
3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-methanol
36640-39-8 [RN]
MFCD01909761 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0075753 [DBID]
ZINC00176719 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 245.8±27.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 241.57
    ACD/KOC (pH 5.5): 1767.64
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.57
    ACD/KOC (pH 7.4): 1767.65
    Polar Surface Area: 38 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 226.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  22.27
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.4667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0588
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1769
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0976 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2172
      Log Koc:  3.337 

 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 = 1.201 (BCF = 15.9)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+010  hours   (1.337E+009 days)
    Half-Life from Model Lake : 3.499E+011  hours   (1.458E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       3.12e-005       4.01         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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