ChemSpider 2D Image | Methyl 1,5-diphenyl-1H-pyrazole-3-carboxylate | C17H14N2O2

Methyl 1,5-diphenyl-1H-pyrazole-3-carboxylate

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID690931

More details:

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

1,5-Diphényl-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 1,5-diphenyl-, methyl ester [ACD/Index Name]
70375-79-0 [RN]
Methyl 1,5-diphenyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-1,5-diphenyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
[70375-79-0] [RN]
1,5-DIPHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
1,5-diphenyl-3-pyrazolecarboxylic acid methyl ester
71013-35-9 [RN]
methyl 1,5-diphenylpyrazole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0014864.P001 [DBID]
CBMicro_014738 [DBID]
ZINC00290248 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 227.9±25.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.51
    ACD/KOC (pH 5.5): 2951.84
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.51
    ACD/KOC (pH 7.4): 2951.84
    Polar Surface Area: 44 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 239.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.49E-006 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):  19.6
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0454
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7684  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.1516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3150
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  2.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8249 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6637
      Log Koc:  3.822 

 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 = 1.935 (BCF = 86.06)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+008  hours   (6.129E+006 days)
    Half-Life from Model Lake : 1.605E+009  hours   (6.686E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000162        12.3         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.613           3.24e+003    0          
     Persistence Time: 783 hr

    Click to predict properties on the Chemicalize site


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