ChemSpider 2D Image | 5-(2-Furoylamino)-N,1-diphenyl-1H-pyrazole-4-carboxamide | C21H16N4O3

5-(2-Furoylamino)-N,1-diphenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID910769

More details:

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

1H-Pyrazole-4-carboxamide, 5-[(2-furanylcarbonyl)amino]-N,1-diphenyl- [ACD/Index Name]
5-(2-Furoylamino)-N,1-diphenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-(2-Furoylamino)-N,1-diphenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-(2-Furoylamino)-N,1-diphényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
[5-(2-furylcarbonylamino)-1-phenylpyrazol-4-yl]-N-benzamide
301322-49-6 [RN]
5-(furan-2-carbonylamino)-N,1-diphenylpyrazole-4-carboxamide
5-[(Furan-2-carbonyl)-amino]-1-phenyl-1H-pyrazole-4-carboxylic acid phenylamide
5-[(furan-2-ylcarbonyl)amino]-N,1-diphenyl-1H-pyrazole-4-carboxamide
AC1LLHVV
More...

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

MLS000107351 [DBID]
SMR000111722 [DBID]
ZINC00751922 [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: 441.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.8±25.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 194.40
    ACD/KOC (pH 5.5): 1513.04
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 194.39
    ACD/KOC (pH 7.4): 1512.97
    Polar Surface Area: 89 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 282.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  24.31
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -16.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2467
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0274
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1993
 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):  1.01E-009 Pa (7.58E-012 mm Hg)
  Log Koa (Koawin est  ): 19.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+003 
       Octanol/air (Koa) model:  2.52E+006 
   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 =  60.6611 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.116 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    :  5980
      Log Koc:  3.777 

 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 = 1.347 (BCF = 22.23)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+015  hours   (4.319E+013 days)
    Half-Life from Model Lake : 1.131E+016  hours   (4.712E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.01e-006       4.23         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement