ChemSpider 2D Image | 3-(4-Chlorophenyl)-N-cyclopentyl-5-methylpyrazolo[1,5-a]pyrimidin-7-amine | C18H19ClN4

3-(4-Chlorophenyl)-N-cyclopentyl-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC18H19ClN4
  • Average mass326.823 Da
  • Monoisotopic mass326.129822 Da
  • ChemSpider ID1443370

More details:

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

3-(4-Chlorophenyl)-N-cyclopentyl-5-methylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(4-Chlorophényl)-N-cyclopentyl-5-méthylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N-cyclopentyl-5-methylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(4-chlorophenyl)-N-cyclopentyl-5-methyl- [ACD/Index Name]
[3-(4-Chloro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopentyl-amine
896845-43-5 [RN]
MFCD01166541

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

ZINC02231021 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 300.91
    ACD/KOC (pH 5.5): 2039.57
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.04
    ACD/KOC (pH 7.4): 2142.11
    Polar Surface Area: 42 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 241.7±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  0.3772
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.933E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -10.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2304
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0605  (months      )
   Biowin4 (Primary Survey Model) :   3.0339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2296
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2290
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 15.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2117 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6738
      Log Koc:  3.829 

 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 = 3.226 (BCF = 1683)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.724E+009  hours   (7.183E+007 days)
    Half-Life from Model Lake : 1.881E+010  hours   (7.836E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.46e-005       1.16         1000       
   Water     5.76            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

    Click to predict properties on the Chemicalize site


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