ChemSpider 2D Image | 3-(4-Biphenylyl)-1-phenyl-1H-pyrazole-4-carboxylic acid | C22H16N2O2

3-(4-Biphenylyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID765706

More details:

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

1H-Pyrazole-4-carboxylic acid, 3-[1,1'-biphenyl]-4-yl-1-phenyl- [ACD/Index Name]
1-phenyl-3-(4-phenylphenyl)-1H-pyrazole-4-carboxylic acid
3-(4-Biphenylyl)-1-phenyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
3-(4-Biphenylyl)-1-phenyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
371776-57-7 [RN]
Acide 3-(4-biphénylyl)-1-phényl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
3-(BIPHENYL-4-YL)-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
3-{[1,1'-biphenyl]-4-yl}-1-phenyl-1H-pyrazole-4-carboxylic acid
5880-54-6 [RN]
5929-71-5 [RN]
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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: 562.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.9±25.9 °C
Index of Refraction: 1.645
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 57.46
ACD/KOC (pH 5.5): 165.71
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 5.20
ACD/KOC (pH 7.4): 14.99
Polar Surface Area: 55 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 282.7±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.2409
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -13.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0185
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1997
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1066
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  6.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7308 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.686E+004
      Log Koc:  4.671 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.794E+011  hours   (2.831E+010 days)
    Half-Life from Model Lake : 7.411E+012  hours   (3.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       1e-005          15.3         1000       
   Water     6.94            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

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