ChemSpider 2D Image | MFCD03417368 | C16H24N6O4

MFCD03417368

  • Molecular FormulaC16H24N6O4
  • Average mass364.400 Da
  • Monoisotopic mass364.185913 Da
  • ChemSpider ID2403156

More details:

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

1-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[7-(2-Éthoxyéthyl)-3-méthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[7-(2-ethoxyethyl)-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]- [ACD/Index Name]
MFCD03417368
1-(7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidine-4-carboxamide
1-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidine-4-carboxamide
1-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
1-[7-(2-ethoxyethyl)-6-hydroxy-3-methyl-2-oxo-3,7-dihydro-2H-purin-8-yl]piperidine-4-carboxamide
1-[7-(2-Ethoxy-ethyl)-6-hydroxy-3-methyl-2-oxo-3,7-dihydro-2H-purin-8-yl]-piperidine-4-carboxylic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04914661 [DBID]
ZINC01776711 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.694
    Molar Refractivity: 92.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -1.27
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.80
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.74
    Polar Surface Area: 123 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 63.9±7.0 dyne/cm
    Molar Volume: 239.8±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-017  (Modified Grain method)
    Subcooled liquid VP: 5.31E-014 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):  170.1
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.287E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -19.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2316
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0762  (months      )
   Biowin4 (Primary Survey Model) :   3.2297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0883
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5857
 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):  7.08E-012 Pa (5.31E-014 mm Hg)
  Log Koa (Koawin est  ): 19.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E+005 
       Octanol/air (Koa) model:  1.11E+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 =  88.5379 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+018  hours   (5.557E+016 days)
    Half-Life from Model Lake : 1.455E+019  hours   (6.062E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.02e-007       2.9          1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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