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ChemSpider 2D Image | 1-(3-Chlorophenyl)-4-(3,5-dimethyl-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine | C18H20ClN5

1-(3-Chlorophenyl)-4-(3,5-dimethyl-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC18H20ClN5
  • Average mass341.838 Da
  • Monoisotopic mass341.140717 Da
  • ChemSpider ID18406052

More details:






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

1-(3-Chlorophenyl)-4-(3,5-dimethyl-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(3-Chlorophényl)-4-(3,5-diméthyl-1-pipéridinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-4-(3,5-dimethyl-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine, 1-(3-chlorophenyl)-4-(3,5-dimethyl-1-piperidinyl)- [ACD/Index Name]
1-(3-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-(3-Chloro-phenyl)-4-(3,5-dimethyl-piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-(3-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidine
1-[1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,5-dimethylpiperidine
890947-50-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 456.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.694
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 650.37
ACD/KOC (pH 5.5): 3478.25
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 726.83
ACD/KOC (pH 7.4): 3887.12
Polar Surface Area: 47 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 251.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.3926
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1971
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9823  (months      )
   Biowin4 (Primary Survey Model) :   2.9012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2493
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6539
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 17.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  3.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3686 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.173E+004
      Log Koc:  4.620 

 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 = 3.129 (BCF = 1347)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.122E+010  hours   (2.967E+009 days)
    Half-Life from Model Lake : 7.769E+011  hours   (3.237E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       5.32e-007       1.11         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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