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Search term: MF = 'C_{29}H_{20}N_{4}O'
ChemSpider 2D Image | N-(1-Naphthyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C29H20N4O

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

  • Molecular FormulaC29H20N4O
  • Average mass440.495 Da
  • Monoisotopic mass440.163696 Da
  • ChemSpider ID1504983

More details:

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

N-(1-Naphthyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(1-Naphtyl)-5,7-diphénylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-1-naphthalenyl-5,7-diphenyl- [ACD/Index Name]
(5,7-diphenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-naphthylcarboxamide
331839-63-5 [RN]
5,7-Diphenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid naphthalen-1-ylamide
N-(naphthalen-1-yl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
N-naphthalen-1-yl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

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

BAS 00615916 [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: 1.697
    Molar Refractivity: 134.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10788.73
    ACD/KOC (pH 5.5): 26813.40
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10537.83
    ACD/KOC (pH 7.4): 26189.84
    Polar Surface Area: 59 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 350.1±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-017  (Modified Grain method)
    Subcooled liquid VP: 8.32E-014 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):  0.0002119
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -16.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2155  (months      )
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3156
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1086
 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):  1.11E-011 Pa (8.32E-014 mm Hg)
  Log Koa (Koawin est  ): 23.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+005 
       Octanol/air (Koa) model:  3.08E+010 
   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 = 172.0176 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.538E+006
      Log Koc:  6.404 

 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 = 4.527 (BCF = 3.363e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+015  hours   (4.267E+013 days)
    Half-Life from Model Lake : 1.117E+016  hours   (4.655E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       7.04e-005       1.49         1000       
   Water     1.38            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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