ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-methyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine | C17H17ClN4

3-(4-Chlorophenyl)-5-methyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID1425795

More details:






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

3-(4-Chlorophenyl)-5-methyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-méthyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-methyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(4-chlorophenyl)-5-methyl-7-(1-pyrrolidinyl)- [ACD/Index Name]
3-(4-chlorophenyl)-5-methyl-7-(pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(4-chlorophenyl)-5-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
3-(4-Chloro-phenyl)-5-methyl-7-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidine
896595-59-8 [RN]

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

ZINC02196835 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.20
ACD/KOC (pH 5.5): 1121.00
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.07
ACD/KOC (pH 7.4): 1128.54
Polar Surface Area: 33 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 231.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.9295
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2656
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   2.8746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1274
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0654
 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):  7.39E-005 Pa (5.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  46.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.595 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6093 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397E+004
      Log Koc:  4.145 

 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 = 2.948 (BCF = 886.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+008  hours   (6.051E+006 days)
    Half-Life from Model Lake : 1.584E+009  hours   (6.601E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       9.03e-005       1.19         1000       
   Water     7.07            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr




                    

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