ChemSpider 2D Image | 4-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]phenol | C13H16N2O

4-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]phenol

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID2044411

More details:

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

4-[(1,3,5-Trimethyl-1H-Pyrazol-4-Yl)Methyl]Benzenol
4-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]phenol [ACD/IUPAC Name]
4-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]phenol [German] [ACD/IUPAC Name]
4-[(1,3,5-Triméthyl-1H-pyrazol-4-yl)méthyl]phénol [French] [ACD/IUPAC Name]
75999-00-7 [RN]
Phenol, 4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
[75999-00-7] [RN]
4-((1,3,5-trimethyl-1H-pyrazol-4-yl)methyl)phenol
4-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]-benzenol
4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00138770 [DBID]
Bionet2_000233 [DBID]
ZINC00168505 [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: 375.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 181.0±26.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 64.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.16
    ACD/KOC (pH 5.5): 627.90
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.66
    ACD/KOC (pH 7.4): 633.43
    Polar Surface Area: 38 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 37.8±7.0 dyne/cm
    Molar Volume: 195.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  147.4
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  563.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9244
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4098
 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):  0.00528 Pa (3.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000568 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0201 
       Mackay model           :  0.0435 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0852 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4858
      Log Koc:  3.686 

 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 = 1.976 (BCF = 94.64)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.686E+005  hours   (4.036E+004 days)
    Half-Life from Model Lake : 1.057E+007  hours   (4.403E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00644         3.29         1000       
   Water     11.9            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.825           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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