ChemSpider 2D Image | (1,3-Diphenyl-1H-pyrazol-4-yl)methanol | C16H14N2O

(1,3-Diphenyl-1H-pyrazol-4-yl)methanol

  • Molecular FormulaC16H14N2O
  • Average mass250.295 Da
  • Monoisotopic mass250.110611 Da
  • ChemSpider ID647006

More details:

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

(1,3-Diphenyl-1H-pyrazol-4-yl)methanol [ACD/IUPAC Name]
(1,3-Diphenyl-1H-pyrazol-4-yl)methanol [German] [ACD/IUPAC Name]
(1,3-Diphenyl-1H-pyrazol-4-yl)-methanol
(1,3-Diphényl-1H-pyrazol-4-yl)méthanol [French] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 1,3-diphenyl- [ACD/Index Name]
40278-32-8 [RN]
MFCD01909793 [MDL number]
(1,3-diphenylpyrazol-4-yl)methan-1-ol
(1,3-diphenylpyrazol-4-yl)methanol
1,3-Diphenyl-4-(hydroxymethyl)pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_001145 [DBID]
ZINC00176715 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 232.0±25.4 °C
    Index of Refraction: 1.621
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.16
    ACD/KOC (pH 5.5): 914.20
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.16
    ACD/KOC (pH 7.4): 914.20
    Polar Surface Area: 38 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 217.4±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.93E-008 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):  123.8
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3481
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  67.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0898 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.127 

 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 = 0.705 (BCF = 5.072)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+010  hours   (9.278E+008 days)
    Half-Life from Model Lake : 2.429E+011  hours   (1.012E+010 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       2.67e-005       3.47         1000       
   Water     17.9            360          1000       
   Soil      82              720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 762 hr

    Click to predict properties on the Chemicalize site


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