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ChemSpider 2D Image | 2-[5-(4-Chlorophenyl)-1H-pyrazol-3-yl]-4-methylphenol | C16H13ClN2O

2-[5-(4-Chlorophenyl)-1H-pyrazol-3-yl]-4-methylphenol

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID12274313

More details:






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

2-[5-(4-Chlorophenyl)-1H-pyrazol-3-yl]-4-methylphenol [ACD/IUPAC Name]
2-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-4-methyl-phenol
2-[5-(4-Chlorophényl)-1H-pyrazol-3-yl]-4-méthylphénol [French] [ACD/IUPAC Name]
2-[5-(4-Chlorphenyl)-1H-pyrazol-3-yl]-4-methylphenol [German] [ACD/IUPAC Name]
phenol, 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-4-methyl-
Phenol, 2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-4-methyl- [ACD/Index Name]
2-(5-(4-chlorophenyl)-1H-pyrazol-3-yl)-4-methylphenol
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-4-methylphenol
2-[5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 495.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 253.3±27.3 °C
Index of Refraction: 1.650
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1533.95
ACD/KOC (pH 5.5): 6636.71
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1491.29
ACD/KOC (pH 7.4): 6452.13
Polar Surface Area: 49 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 218.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  12.21
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.1730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6207
 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):  1.15E-006 Pa (8.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  64.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5016 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.018E+004
      Log Koc:  4.779 

 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 = 2.610 (BCF = 407)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+008  hours   (2.225E+007 days)
    Half-Life from Model Lake : 5.826E+009  hours   (2.427E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0018          2.32         1000       
   Water     10.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.01            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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