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ChemSpider 2D Image | 1-Methyl-9-(2-phenylethyl)-8-propyl-3,9-dihydro-1H-purine-2,6-dione | C17H20N4O2

1-Methyl-9-(2-phenylethyl)-8-propyl-3,9-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID667263

More details:

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

1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-9-(2-phenylethyl)-8-propyl- [ACD/Index Name]
1-Methyl-9-(2-phenylethyl)-8-propyl-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-Methyl-9-(2-phenylethyl)-8-propyl-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-Méthyl-9-(2-phényléthyl)-8-propyl-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-methyl-9-(2-phenylethyl)-8-propyl-3H-purine-2,6-dione
1-Methyl-9-phenethyl-8-propyl-3,9-dihydro-purine-2,6-dione
61080-55-5 [RN]
AC1LG0JJ
AKOS005410765
CTK2E7379
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00236870 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 31.11
    ACD/KOC (pH 5.5): 391.06
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 2.98
    ACD/KOC (pH 7.4): 37.50
    Polar Surface Area: 67 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 244.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.11E-010 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):  14.67
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8363
   Biowin2 (Non-Linear Model)     :   0.8215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1878
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2264
 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):  2.81E-008 Pa (2.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  36.1 
   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 =  47.1652 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.721 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    :  350.1
      Log Koc:  2.544 

 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 = 1.870 (BCF = 74.11)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.843E+009  hours   (1.185E+008 days)
    Half-Life from Model Lake : 3.101E+010  hours   (1.292E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0174          5.44         1000       
   Water     12.4            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.615           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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