ChemSpider 2D Image | MFCD03695142 | C18H20ClN5

MFCD03695142

  • Molecular FormulaC18H20ClN5
  • Average mass341.838 Da
  • Monoisotopic mass341.140717 Da
  • ChemSpider ID575842

More details:

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

1-(4-Chlorbenzyl)-4-(4-methyl-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(4-CHLOROBENZYL)-4-(4-METHYL-1-PIPERIDINYL)-1H-PYRAZOLO(3,4-D)PYRIMIDINE
1-(4-Chlorobenzyl)-4-(4-methyl-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-4-(4-méthyl-1-pipéridinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(4-chlorobenzyl)-4-(4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidine, 1-[(4-chlorophenyl)methyl]-4-(4-methyl-1-piperidinyl)- [ACD/Index Name]
MFCD03695142
1-[(4-chlorophenyl)methyl]-4-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidine
1-[(4-chlorophenyl)methyl]-4-(4-methylpiperidyl)pyrazolo[5,4-d]pyrimidine
612523-82-7 [RN]

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

ChemDiv3_004278 [DBID]
MLS000077695 [DBID]
SMR000034654 [DBID]
ZINC00091892 [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: 522.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.6±28.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 395.31
    ACD/KOC (pH 5.5): 2316.72
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 525.32
    ACD/KOC (pH 7.4): 3078.67
    Polar Surface Area: 47 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 252.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.3398
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -9.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.704
      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)    :  -0.2981
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7411
 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):  2.44E-005 Pa (1.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.816 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9016 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.655E+004
      Log Koc:  4.668 

 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 = 3.186 (BCF = 1535)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+008  hours   (8.322E+006 days)
    Half-Life from Model Lake : 2.179E+009  hours   (9.078E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000151        1.12         1000       
   Water     5.97            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

    Click to predict properties on the Chemicalize site


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