ChemSpider 2D Image | 5-(2-Furoylamino)-N-(4-isopropylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide | C24H22N4O3

5-(2-Furoylamino)-N-(4-isopropylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC24H22N4O3
  • Average mass414.457 Da
  • Monoisotopic mass414.169189 Da
  • ChemSpider ID910765

More details:

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

1H-Pyrazole-4-carboxamide, 5-[(2-furanylcarbonyl)amino]-N-[4-(1-methylethyl)phenyl]-1-phenyl- [ACD/Index Name]
5-(2-Furoylamino)-N-(4-isopropylphenyl)-1-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-(2-Furoylamino)-N-(4-isopropylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-(2-Furoylamino)-N-(4-isopropylphényl)-1-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
[5-(2-furylcarbonylamino)-1-phenylpyrazol-4-yl]-N-[4-(methylethyl)phenyl]carbo xamide
[5-(2-furylcarbonylamino)-1-phenylpyrazol-4-yl]-N-[4-(methylethyl)phenyl]carboxamide
355152-32-8 [RN]
5-(2-furoylamino)-N-p-cumenyl-1-phenyl-pyrazole-4-carboxamide
5-(FURAN-2-AMIDO)-1-PHENYL-N-[4-(PROPAN-2-YL)PHENYL]-1H-PYRAZOLE-4-CARBOXAMIDE
5-(FURAN-2-AMIDO)-N-(4-ISOPROPYLPHENYL)-1-PHENYLPYRAZOLE-4-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0042681.P001 [DBID]
CBMicro_042652 [DBID]
MLS000109681 [DBID]
SMR000105621 [DBID]
ZINC00751915 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.3±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 118.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1351.51
    ACD/KOC (pH 5.5): 6062.26
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1351.46
    ACD/KOC (pH 7.4): 6062.08
    Polar Surface Area: 89 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 328.8±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.39E-012 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):  0.7629
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -16.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1533
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1220  (months      )
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1697
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5626
 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):  1.85E-010 Pa (1.39E-012 mm Hg)
  Log Koa (Koawin est  ): 20.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+004 
       Octanol/air (Koa) model:  3.65E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4609 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.953E+004
      Log Koc:  4.470 

 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 = 2.468 (BCF = 293.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.622E+014  hours   (2.343E+013 days)
    Half-Life from Model Lake : 6.134E+015  hours   (2.556E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.33e-005       3.92         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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