ChemSpider 2D Image | [4-(1H-Pyrazol-1-yl)phenyl]methanol | C10H10N2O

[4-(1H-Pyrazol-1-yl)phenyl]methanol

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID2056797

More details:

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

[4-(1H-Pyrazol-1-yl)phenyl]methanol [ACD/IUPAC Name]
[4-(1H-Pyrazol-1-yl)phenyl]methanol [German] [ACD/IUPAC Name]
[4-(1H-Pyrazol-1-yl)phényl]méthanol [French] [ACD/IUPAC Name]
143426-49-7 [RN]
Benzenemethanol, 4-(1H-pyrazol-1-yl)- [ACD/Index Name]
(4-(1H-Pyrazol-1-yl)phenyl)methanol
(4-Pyrazol-1-ylphenyl)methanol
(4-Pyrazol-1-yl-phenyl)methanol
(4-pyrazolylphenyl)methan-1-ol
[143426-49-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD02682057 [DBID]
SDCCGMLS-0066005.P001 [DBID]
ZINC00158884 [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: 324.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 149.9±23.2 °C
    Index of Refraction: 1.605
    Molar Refractivity: 51.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 98.55
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.28
    ACD/KOC (pH 7.4): 98.55
    Polar Surface Area: 38 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 149.3±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  9906
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -10.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8233
   Biowin2 (Non-Linear Model)     :   0.8393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.3137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2935
 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):  0.00295 Pa (2.21E-005 mm Hg)
  Log Koa (Koawin est  ): 11.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.0902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0355 
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5359 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.77
      Log Koc:  1.541 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+009  hours   (5.952E+007 days)
    Half-Life from Model Lake : 1.558E+010  hours   (6.493E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.27e-005       5.9          1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

    Click to predict properties on the Chemicalize site


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