ChemSpider 2D Image | 3-(4-chlorophenyl)-5-phenyl-1H-pyrazole | C15H11ClN2

3-(4-chlorophenyl)-5-phenyl-1H-pyrazole

  • Molecular FormulaC15H11ClN2
  • Average mass254.714 Da
  • Monoisotopic mass254.061081 Da
  • ChemSpider ID759061

More details:

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

1H-Pyrazole, 5-(4-chlorophenyl)-3-phenyl- [ACD/Index Name]
3-(4-chlorophenyl)-5-phenyl-1H-pyrazole
30152-32-0 [RN]
5-(4-Chlorophenyl)-3-phenyl-1H-pyrazole [ACD/IUPAC Name]
5-(4-Chlorophényl)-3-phényl-1H-pyrazole [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-3-phenyl-1H-pyrazol [German] [ACD/IUPAC Name]
1H-PYRAZOLE, 3-(4-CHLOROPHENYL)-5-PHENYL-
3-(4?'-chlorophenyl)-5-phenyl-1H-pyrazole
3-(4-Chloro-phenyl)-5-phenyl-1H-pyrazole
3-(4-chlorophenyl)-5-phenylpyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_001573 [DBID]
ZINC00434359 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 268.1±10.2 °C
    Index of Refraction: 1.635
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2627.98
    ACD/KOC (pH 5.5): 9757.60
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2628.32
    ACD/KOC (pH 7.4): 9758.88
    Polar Surface Area: 29 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 203.5±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 8.9E-007 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):  5.424
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5719
   Biowin2 (Non-Linear Model)     :   0.3048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0427
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3023
 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):  0.000119 Pa (8.9E-007 mm Hg)
  Log Koa (Koawin est  ): 10.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.00634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4266 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 2.558 (BCF = 361.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.804E+004  hours   (2418 days)
    Half-Life from Model Lake : 6.333E+005  hours   (2.639E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0764          3.04         1000       
   Water     14.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  5.72            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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