ChemSpider 2D Image | 5-methyl-1,3-diphenylpyrazole-4-carboxylic acid | C17H14N2O2

5-methyl-1,3-diphenylpyrazole-4-carboxylic acid

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID586566

More details:

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

15409-48-0 [RN]
1H-Pyrazole-4-carboxylic acid, 5-methyl-1,3-diphenyl- [ACD/Index Name]
5-Methyl-1,3-diphenyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-Methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
Acide 5-méthyl-1,3-diphényl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
[15409-48-0] [RN]
1-(diphenylmethyl)-2-methyl-3-azetidinecarboxylate
1H-Pyrazole-4-carboxylicacid, 5-methyl-1,3-diphenyl-
1H-Pyrazole-4-carboxylicacid,5-methyl-1,3-diphenyl-
More...

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

MFCD00510082 [DBID]
MLS000104688 [DBID]
SMR000054621 [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: 447.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.4±27.3 °C
Index of Refraction: 1.630
Molar Refractivity: 81.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 20.19
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.27
Polar Surface Area: 55 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 229.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  6.1
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6538 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 :   2.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1028
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2119
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 16.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  2.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4307 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2094
      Log Koc:  3.321 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+010  hours   (1.777E+009 days)
    Half-Life from Model Lake : 4.653E+011  hours   (1.939E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.14e-006       5.91         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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