ChemSpider 2D Image | 1-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxamide | C18H20N6O

1-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxamide

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID814948

More details:






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

1-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[1-(3-Méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]- [ACD/Index Name]
1-(1-m-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-piperidine-4-carboxylic acid amide
1-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
393845-47-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ZINC00529222 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.9±30.1 °C
Index of Refraction: 1.733
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 8.55
ACD/KOC (pH 5.5): 149.75
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.17
ACD/KOC (pH 7.4): 195.59
Polar Surface Area: 90 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 237.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  154.6
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -19.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.3268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0719  (months      )
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1916
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 21.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  2.87E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5091 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+004
      Log Koc:  4.084 

 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 = 0.819 (BCF = 6.593)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.507E+017  hours   (2.295E+016 days)
    Half-Life from Model Lake : 6.008E+018  hours   (2.503E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.9e-011        1.05         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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