ChemSpider 2D Image | 3-Butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C25H27N5O3

3-Butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC25H27N5O3
  • Average mass445.514 Da
  • Monoisotopic mass445.211395 Da
  • ChemSpider ID2712454

More details:

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

3-Butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
3-Butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-Butyl-1-méthyl-9-(4-phénoxyphényl)-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, 3-butyl-6,7,8,9-tetrahydro-1-methyl-9-(4-phenoxyphenyl)- [ACD/Index Name]
3-butyl-1-methyl-9-(4-phenoxyphenyl)-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
3-butyl-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
877809-49-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.1±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 126.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1359.85
    ACD/KOC (pH 5.5): 5985.76
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1443.14
    ACD/KOC (pH 7.4): 6352.35
    Polar Surface Area: 71 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 339.3±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-016  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.004744
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -12.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6986
   Biowin2 (Non-Linear Model)     :   0.5867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2220  (months      )
   Biowin4 (Primary Survey Model) :   3.2680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2207
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4604
 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):  4.33E-011 Pa (3.25E-013 mm Hg)
  Log Koa (Koawin est  ): 19.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+004 
       Octanol/air (Koa) model:  4.14E+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 = 209.7180 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  1.965E+004
      Log Koc:  4.293 

 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 = 4.282 (BCF = 1.913e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+011  hours   (1.203E+010 days)
    Half-Life from Model Lake :  3.15E+012  hours   (1.312E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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          1.22         1000       
   Water     1.92            1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  62.9            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

    Click to predict properties on the Chemicalize site


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