ChemSpider 2D Image | N-(2-Furylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide | C24H18N4O2

N-(2-Furylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC24H18N4O2
  • Average mass394.425 Da
  • Monoisotopic mass394.142975 Da
  • ChemSpider ID1265719

More details:

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

N-(2-Furylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-5,7-diphénylpyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, N-(2-furanylmethyl)-5,7-diphenyl- [ACD/Index Name]
313397-10-3 [RN]
N-(furan-2-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[(furan-2-yl)methyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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

BIM-0000440.P001 [DBID]
CBMicro_000370 [DBID]
ZINC01517260 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 115.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 772.70
    ACD/KOC (pH 5.5): 4062.89
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 771.39
    ACD/KOC (pH 7.4): 4056.02
    Polar Surface Area: 72 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 304.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  0.4306
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -15.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0261
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2671
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7342
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  5.41E+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 = 144.4355 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 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    :  1.717E+005
      Log Koc:  5.235 

 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 = 2.804 (BCF = 637)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+014  hours   (1.23E+013 days)
    Half-Life from Model Lake :  3.22E+015  hours   (1.341E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       4.27e-006       1.78         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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