ChemSpider 2D Image | Methyl 5-(4-biphenylyl)-1-phenyl-1H-pyrazole-3-carboxylate | C23H18N2O2

Methyl 5-(4-biphenylyl)-1-phenyl-1H-pyrazole-3-carboxylate

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID2052189

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-[1,1'-biphenyl]-4-yl-1-phenyl-, methyl ester [ACD/Index Name]
5-(4-Biphénylyl)-1-phényl-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
957320-19-3 [RN]
Methyl 5-(4-biphenylyl)-1-phenyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl 5-(biphenyl-4-yl)-1-phenyl-1H-pyrazole-3-carboxylate
methyl 5-{[1,1'-biphenyl]-4-yl}-1-phenyl-1H-pyrazole-3-carboxylate
Methyl-5-(4-biphenylyl)-1-phenyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
5-Biphenyl-4-yl-1-phenyl-1H-pyrazole-3-carboxylic acid methyl ester
methyl 1-phenyl-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylate
methyl 1-phenyl-5-(4-phenylphenyl)pyrazole-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±26.8 °C
    Index of Refraction: 1.617
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6333.25
    ACD/KOC (pH 5.5): 18314.54
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6333.25
    ACD/KOC (pH 7.4): 18314.54
    Polar Surface Area: 44 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 307.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-011  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  0.2171
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0092
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0667
 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):  1.16E-006 Pa (8.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2448 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.507E+005
      Log Koc:  5.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.293 (BCF = 1964)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+009  hours   (9.005E+007 days)
    Half-Life from Model Lake : 2.358E+010  hours   (9.824E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000433        11           1000       
   Water     7.16            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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