ChemSpider 2D Image | N-Cyclopentyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C24H22N4O

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

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID900778

More details:

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

N-Cyclopentyl-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-Cyclopentyl-5,7-diphénylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-cyclopentyl-5,7-diphenyl- [ACD/Index Name]
(5,7-diphenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-cyclopentylcarboxamide
326923-03-9 [RN]
5,7-Diphenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid cyclopentylamide
AC1LKVGV
AC1Q5N5I
AGN-PC-0JZUGK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11571595 [DBID]
BAS 00615912 [DBID]
ChemDiv3_001037 [DBID]
MLS000554218 [DBID]
SMR000146535 [DBID]
ZINC00728188 [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: 1.693
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 562.23
    ACD/KOC (pH 5.5): 3235.84
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 559.97
    ACD/KOC (pH 7.4): 3222.82
    Polar Surface Area: 59 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 298.4±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.03633
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -14.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0318
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1091
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8812
 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):  3.25E-009 Pa (2.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  922 
       Octanol/air (Koa) model:  6.95E+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 =  51.2887 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 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    :  1.829E+004
      Log Koc:  4.262 

 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 = 3.839 (BCF = 6899)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+013  hours   (7.121E+011 days)
    Half-Life from Model Lake : 1.864E+014  hours   (7.768E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       1.91e-005       5            1000       
   Water     3.65            900          1000       
   Soil      50.6            1.8e+003     1000       
   Sediment  45.7            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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