ChemSpider 2D Image | 1-Methyl-3-(1-naphthylmethyl)-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C26H23N5O2

1-Methyl-3-(1-naphthylmethyl)-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC26H23N5O2
  • Average mass437.493 Da
  • Monoisotopic mass437.185181 Da
  • ChemSpider ID4200683

More details:

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

1-Methyl-3-(1-naphthylmethyl)-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1-Methyl-3-(1-naphthylmethyl)-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1-Méthyl-3-(1-naphtylméthyl)-9-phényl-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1-methyl-3-(1-naphthalenylmethyl)-9-phenyl- [ACD/Index Name]
1-methyl-3-(naphthalen-1-ylmethyl)-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
1-methyl-3-(naphthalen-1-ylmethyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
1-methyl-3-[(naphthalen-1-yl)methyl]-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
1-Methyl-3-naphthalen-1-ylmethyl-8-phenyl-5,6,7,8-tetrahydro-1H-1,3,4b,8,9-pentaaza-fluorene-2,4-dione
848682-92-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 692.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.4±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 127.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1762.49
    ACD/KOC (pH 5.5): 7219.69
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1858.84
    ACD/KOC (pH 7.4): 7614.39
    Polar Surface Area: 62 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 321.2±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-017  (Modified Grain method)
    Subcooled liquid VP: 7.38E-014 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):  0.01897
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -13.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9996  (months      )
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5718
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6127
 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):  9.84E-012 Pa (7.38E-014 mm Hg)
  Log Koa (Koawin est  ): 19.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+005 
       Octanol/air (Koa) model:  6.01E+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 = 254.8604 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  9.197E+004
      Log Koc:  4.964 

 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 = 3.785 (BCF = 6089)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+012  hours   (7.731E+010 days)
    Half-Life from Model Lake : 2.024E+013  hours   (8.434E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0105          1.01         1000       
   Water     3.53            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

    Click to predict properties on the Chemicalize site


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