ChemSpider 2D Image | MFCD04007836 | C17H27N5O2

MFCD04007836

  • Molecular FormulaC17H27N5O2
  • Average mass333.429 Da
  • Monoisotopic mass333.216461 Da
  • ChemSpider ID3052383

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(3-methylbutyl)-8-(3-methyl-1-piperidinyl)- [ACD/Index Name]
3-Methyl-7-(3-methylbutyl)-8-(3-methyl-1-piperidinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-7-(3-methylbutyl)-8-(3-methyl-1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-7-(3-méthylbutyl)-8-(3-méthyl-1-pipéridinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-isopentyl-3-methyl-8-(3-methyl-1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
MFCD04007836
3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-Methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)purine-2,6-dione
6-hydroxy-3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-3,7-dihydro-2H-purin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 92.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.79
    ACD/KOC (pH 5.5): 650.57
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.63
    ACD/KOC (pH 7.4): 648.79
    Polar Surface Area: 70 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 253.6±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-014  (Modified Grain method)
    Subcooled liquid VP: 3.75E-011 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):  1.497
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3835
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2235
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1115
 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):  5E-009 Pa (3.75E-011 mm Hg)
  Log Koa (Koawin est  ): 14.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  600 
       Octanol/air (Koa) model:  122 
   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 =  70.1367 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.830 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    :  273.8
      Log Koc:  2.438 

 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 = 2.651 (BCF = 447.6)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.719E+008  hours   (4.05E+007 days)
    Half-Life from Model Lake :  1.06E+010  hours   (4.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.056           3.66         1000       
   Water     10.6            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  7.38            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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