ChemSpider 2D Image | N-Butyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C23H22N4O

N-Butyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID1474306

More details:

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

N-Butyl-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-Butyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-Butyl-5,7-diphénylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-butyl-5,7-diphenyl- [ACD/Index Name]
(5,7-diphenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-butylcarboxamide
312634-06-3 [RN]
5,7-Diphenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid butylamide
AC1LZBBZ
AGN-PC-0KAAKB
AKOS003278148
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/36021016 [DBID]
BAS 00398171 [DBID]
EU-0002545 [DBID]
ZINC02298161 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.643
    Molar Refractivity: 112.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 762.58
    ACD/KOC (pH 5.5): 4024.74
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 761.47
    ACD/KOC (pH 7.4): 4018.86
    Polar Surface Area: 59 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 310.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  0.07844
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1459
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7975  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7599
 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):  8.39E-009 Pa (6.29E-011 mm Hg)
  Log Koa (Koawin est  ): 19.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  358 
       Octanol/air (Koa) model:  2.05E+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 =  47.4091 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.707 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    :  4.839E+004
      Log Koc:  4.685 

 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 = 3.604 (BCF = 4016)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.885E+012  hours   (4.119E+011 days)
    Half-Life from Model Lake : 1.078E+014  hours   (4.493E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       1.37e-005       5.41         1000       
   Water     4.98            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  37.7            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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