ChemSpider 2D Image | 3-(tert-butyl)-N-(4-fluorophenyl)-1-(mesitylmethyl)-1H-pyrazole-5-carboxamide | C24H28FN3O

3-(tert-butyl)-N-(4-fluorophenyl)-1-(mesitylmethyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC24H28FN3O
  • Average mass393.497 Da
  • Monoisotopic mass393.221649 Da
  • ChemSpider ID2088748

More details:

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

1H-Pyrazole-5-carboxamide, 3-(1,1-dimethylethyl)-N-(4-fluorophenyl)-1-[(2,4,6-trimethylphenyl)methyl]- [ACD/Index Name]
3-(tert-butyl)-N-(4-fluorophenyl)-1-(mesitylmethyl)-1H-pyrazole-5-carboxamide
N-(4-Fluorophenyl)-1-(mesitylmethyl)-3-(2-methyl-2-propanyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-1-(mésitylméthyl)-3-(2-méthyl-2-propanyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-1-(mesitylmethyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]

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

ZINC04324607 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.7±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7117.95
ACD/KOC (pH 5.5): 19911.47
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7118.09
ACD/KOC (pH 7.4): 19911.86
Polar Surface Area: 47 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 353.7±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.001562
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.398E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -9.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0596
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0954
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  2.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7303 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.607E+004
      Log Koc:  4.881 

 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 = 4.241 (BCF = 1.743e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+008  hours   (8.286E+006 days)
    Half-Life from Model Lake :  2.17E+009  hours   (9.04E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00195         3.14         1000       
   Water     0.639           4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  48.3            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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