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ChemSpider 2D Image | 2-[5-(3,4-Dimethoxyphenyl)-1H-pyrazol-3-yl]phenol | C17H16N2O3

2-[5-(3,4-Dimethoxyphenyl)-1H-pyrazol-3-yl]phenol

  • Molecular FormulaC17H16N2O3
  • Average mass296.320 Da
  • Monoisotopic mass296.116089 Da
  • ChemSpider ID20199296

More details:

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

2-[5-(3,4-Dimethoxyphenyl)-1H-pyrazol-3-yl]phenol [ACD/IUPAC Name]
2-[5-(3,4-Dimethoxyphenyl)-1H-pyrazol-3-yl]phenol [German] [ACD/IUPAC Name]
2-[5-(3,4-Diméthoxyphényl)-1H-pyrazol-3-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
(6E)-6-[5-(3,4-dimethoxyphenyl)-3-pyrazolin-3-ylidene]cyclohexa-2,4-dien-1-one
2-(5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl)phenol
2-[5-(3,4-Dimethoxy-phenyl)-1H-pyrazol-3-yl]-phenol
38371-74-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 262.0±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.29
    ACD/KOC (pH 5.5): 962.02
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 99.37
    ACD/KOC (pH 7.4): 925.51
    Polar Surface Area: 67 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 238.0±3.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  219.2
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.087E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -12.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9861
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3503
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.5710 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.187E+004
      Log Koc:  4.074 

 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 = 1.419 (BCF = 26.22)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+011  hours   (5.296E+009 days)
    Half-Life from Model Lake : 1.386E+012  hours   (5.777E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.54         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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