ChemSpider 2D Image | 1,3-Dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione | C16H18N4O2

1,3-Dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID569985

More details:

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

1,3-Dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(3-phénylpropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-phenylpropyl)- [ACD/Index Name]
1,3-dimethyl-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-DIMETHYL-7-(3-PHENYLPROPYL)PURINE-2,6-DIONE
1,3-dimethyl-7-(3-phenylpropyl)xanthine
374600-85-8 [RN]

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

MLS000075466 [DBID]
SMR000010660 [DBID]
ZINC00380557 [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: 525.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±30.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 84.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.54
    ACD/KOC (pH 5.5): 671.89
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.54
    ACD/KOC (pH 7.4): 671.90
    Polar Surface Area: 58 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 234.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  46.55
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7883
   Biowin2 (Non-Linear Model)     :   0.7592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2527
 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):  3.89E-007 Pa (2.92E-009 mm Hg)
  Log Koa (Koawin est  ): 12.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71 
       Octanol/air (Koa) model:  0.836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8383 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139
      Log Koc:  2.143 

 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 = 1.492 (BCF = 31.03)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.987E+008  hours   (8.278E+006 days)
    Half-Life from Model Lake : 2.167E+009  hours   (9.031E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.0171          9.22         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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