ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-methyl-7-(1-piperidinyl)pyrazolo[1,5-a]pyrimidine | C18H19ClN4

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

  • Molecular FormulaC18H19ClN4
  • Average mass326.823 Da
  • Monoisotopic mass326.129822 Da
  • ChemSpider ID580367

More details:






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

3-(4-Chlorophenyl)-5-methyl-7-(1-piperidinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-méthyl-7-(1-pipéridinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-methyl-7-(1-piperidinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(4-chlorophenyl)-5-methyl-7-(1-piperidinyl)- [ACD/Index Name]
3-(4-chlorophenyl)-5-methyl-7-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(4-chlorophenyl)-5-methyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine
3-(4-Chloro-phenyl)-5-methyl-7-piperidin-1-yl-pyrazolo[1,5-a]pyrimidine
899407-59-1 [RN]
AC1LDH13
AGN-PC-0JUNHK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083966 [DBID]
SMR000048319 [DBID]
ZINC02334469 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 202.49
ACD/KOC (pH 5.5): 1508.57
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.42
ACD/KOC (pH 7.4): 1686.83
Polar Surface Area: 33 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 247.7±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  0.2923
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.591E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -9.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2589
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9407  (months      )
   Biowin4 (Primary Survey Model) :   2.8543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1494
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1855
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7322 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.577E+004
      Log Koc:  4.411 

 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 = 3.326 (BCF = 2118)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+008  hours   (4.657E+006 days)
    Half-Life from Model Lake : 1.219E+009  hours   (5.08E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000177        1.13         1000       
   Water     5.22            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.8e+003 hr




                    

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