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ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-methyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | C19H16ClN5

3-(4-Chlorophenyl)-5-methyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC19H16ClN5
  • Average mass349.817 Da
  • Monoisotopic mass349.109436 Da
  • ChemSpider ID1429940

More details:

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

3-(4-Chlorophenyl)-5-methyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-methyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(4-chlorophenyl)-5-methyl-N-(3-pyridinylmethyl)- [ACD/Index Name]
[3-(4-Chloro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-pyridin-3-ylmethyl-amine
3-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
3-(4-chlorophenyl)-5-methyl-N-[(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
896811-22-6 [RN]
ZINC03859086

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

ZINC02204600 [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: 1.692
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 88.54
    ACD/KOC (pH 5.5): 803.89
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.67
    ACD/KOC (pH 7.4): 1023.04
    Polar Surface Area: 55 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 262.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  117.5
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.579E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -14.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0649
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7955  (months      )
   Biowin4 (Primary Survey Model) :   2.9820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4457
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5363
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 18.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  4.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7306 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+005
      Log Koc:  5.058 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+013  hours   (9.647E+011 days)
    Half-Life from Model Lake : 2.526E+014  hours   (1.052E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.28e-008       1.22         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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