ChemSpider 2D Image | 1-Phenyl-5-methyl-pyrazole-4-methanol | C11H12N2O

1-Phenyl-5-methyl-pyrazole-4-methanol

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID2056758

More details:

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

(5-Methyl-1-phenyl-1H-pyrazol-4-yl)methanol [ACD/IUPAC Name]
(5-Methyl-1-phenyl-1H-pyrazol-4-yl)methanol [German] [ACD/IUPAC Name]
(5-Méthyl-1-phényl-1H-pyrazol-4-yl)méthanol [French] [ACD/IUPAC Name]
153863-35-5 [RN]
1H-Pyrazole-4-methanol, 5-methyl-1-phenyl- [ACD/Index Name]
1-Phenyl-5-methyl-pyrazole-4-methanol
5-Methyl-1-phenyl-1H-pyrazole-4-methanol
(5-Methyl-1-phenyl-1H-pyrazol-4-yl)-methanol
(5-methyl-1-phenylpyrazol-4-yl)methan-1-ol
(5-methyl-1-phenylpyrazol-4-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02682046 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0065987.P001 [DBID]
ZINC00158818 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 346.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 163.1±23.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 55.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.75
    ACD/KOC (pH 5.5): 177.64
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.75
    ACD/KOC (pH 7.4): 177.65
    Polar Surface Area: 38 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 164.5±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 9.84E-006 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):  2884
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9994
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.2688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2353
 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):  0.00131 Pa (9.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0763 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5909 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.68
      Log Koc:  1.769 

 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 = -0.232 (BCF = 0.5866)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+009  hours   (5.597E+007 days)
    Half-Life from Model Lake : 1.465E+010  hours   (6.106E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.38e-005       2.2          1000       
   Water     29.8            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


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