ChemSpider 2D Image | 1-{[1,3-Dimethyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}-4-piperidinecarboxamide | C17H24N6O4

1-{[1,3-Dimethyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}-4-piperidinecarboxamide

  • Molecular FormulaC17H24N6O4
  • Average mass376.410 Da
  • Monoisotopic mass376.185913 Da
  • ChemSpider ID4076650

More details:

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

1-{[1,3-Dimethyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[1,3-Dimethyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[1,3-Diméthyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tétrahydro-1H-purin-8-yl]méthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-1H-purin-8-yl]methyl]- [ACD/Index Name]
1-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperidine-4-carboxamide
1-{[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
899393-68-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 658.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.9±34.3 °C
    Index of Refraction: 1.696
    Molar Refractivity: 96.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.72
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.97
    Polar Surface Area: 122 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 63.1±7.0 dyne/cm
    Molar Volume: 251.8±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) =  -2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-016  (Modified Grain method)
    Subcooled liquid VP: 7.08E-013 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):  1.652e+004
       log Kow used: -2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0115e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.22  (KowWin est)
  Log Kaw used:  -22.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5801
   Biowin2 (Non-Linear Model)     :   0.0894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0358  (months      )
   Biowin4 (Primary Survey Model) :   3.1999  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1619
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8592
 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):  9.44E-011 Pa (7.08E-013 mm Hg)
  Log Koa (Koawin est  ): 19.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+004 
       Octanol/air (Koa) model:  1.76E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1340 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.514E+020  hours   (2.298E+019 days)
    Half-Life from Model Lake : 6.015E+021  hours   (2.506E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.63e-011       1.73         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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