ChemSpider 2D Image | Ethyl 4-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinecarboxylate | C19H22N6O2

Ethyl 4-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinecarboxylate

  • Molecular FormulaC19H22N6O2
  • Average mass366.417 Da
  • Monoisotopic mass366.180420 Da
  • ChemSpider ID1158574

More details:

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

1-Piperazinecarboxylic acid, 4-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-, ethyl ester [ACD/Index Name]
4-[1-(3-Méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
393846-43-0 [RN]
4-(1-m-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid ethyl ester
Ethyl 4-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
ethyl 4-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

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

ZINC01243436 [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: 513.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 264.1±30.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 37.16
    ACD/KOC (pH 5.5): 431.65
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.34
    ACD/KOC (pH 7.4): 549.94
    Polar Surface Area: 76 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 272.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  11.48
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5397.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.628E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -17.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5020
   Biowin2 (Non-Linear Model)     :   0.0557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.1562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2868
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7168
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 21.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  2.88E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.9298 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.492E+004
      Log Koc:  4.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.674 (BCF = 47.16)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.465E+016  hours   (1.86E+015 days)
    Half-Life from Model Lake : 4.871E+017  hours   (2.03E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.07e-011       1.01         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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