ChemSpider 2D Image | MFCD03933574 | C26H25N5O2

MFCD03933574

  • Molecular FormulaC26H25N5O2
  • Average mass439.509 Da
  • Monoisotopic mass439.200836 Da
  • ChemSpider ID2964061

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]-7-(1-naphthalenylmethyl)- [ACD/Index Name]
476480-16-7 [RN]
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[Benzyl(méthyl)amino]-1,3-diméthyl-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03933574
8-(BENZYL(ME)AMINO)-1,3-DI-ME-7-(1-NAPHTHYL-ME)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(Benzyl(methyl)amino)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 676.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.8±34.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 129.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1984.28
    ACD/KOC (pH 5.5): 7980.14
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1984.43
    ACD/KOC (pH 7.4): 7980.76
    Polar Surface Area: 62 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 348.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-017  (Modified Grain method)
    Subcooled liquid VP: 1.26E-013 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):  0.06473
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.576E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -13.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4611
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9951  (months      )
   Biowin4 (Primary Survey Model) :   2.9305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6918
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4191
 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):  1.68E-011 Pa (1.26E-013 mm Hg)
  Log Koa (Koawin est  ): 19.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+005 
       Octanol/air (Koa) model:  2.57E+006 
   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 = 107.5180 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 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    :  5.552E+004
      Log Koc:  4.744 

 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 = 3.293 (BCF = 1962)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.391E+012  hours   (1.413E+011 days)
    Half-Life from Model Lake : 3.699E+013  hours   (1.541E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0142          2.39         1000       
   Water     6.07            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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