ChemSpider 2D Image | MFCD03087682 | C24H27N5O2

MFCD03087682

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID576943

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[[methyl(phenylmethyl)amino]methyl]-7-(2-phenylethyl)- [ACD/Index Name]
8-{[Benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[Benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[Benzyl(méthyl)amino]méthyl}-1,3-diméthyl-7-(2-phényléthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03087682
587003-68-7 [RN]
8-((BENZYL(ME)AMINO)ME)-1,3-DI-ME-7-(2-PH-ETHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

MLS000080422 [DBID]
MLS000101937 [DBID]
SMR000016488 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 123.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 9.02
    ACD/KOC (pH 5.5): 75.36
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 126.03
    ACD/KOC (pH 7.4): 1053.18
    Polar Surface Area: 62 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 344.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-015  (Modified Grain method)
    Subcooled liquid VP: 2.36E-012 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):  2.642
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36259 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 :   1.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.300E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6544
   Biowin2 (Non-Linear Model)     :   0.2754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9909  (months      )
   Biowin4 (Primary Survey Model) :   2.8986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6491
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1059
 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):  3.15E-010 Pa (2.36E-012 mm Hg)
  Log Koa (Koawin est  ): 17.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+003 
       Octanol/air (Koa) model:  1.03E+005 
   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 = 134.7402 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 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    :  1.226E+004
      Log Koc:  4.089 

 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 = 1.965 (BCF = 92.15)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.079E+012  hours   (2.95E+011 days)
    Half-Life from Model Lake : 7.722E+013  hours   (3.218E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00063         1.91         1000       
   Water     9.33            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.726           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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