ChemSpider 2D Image | 9-Cyclohexyl-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C15H21N5O2

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

  • Molecular FormulaC15H21N5O2
  • Average mass303.359 Da
  • Monoisotopic mass303.169525 Da
  • ChemSpider ID1166537

More details:

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

9-Cyclohexyl-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
9-Cyclohexyl-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
9-Cyclohexyl-1-méthyl-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, 9-cyclohexyl-6,7,8,9-tetrahydro-1-methyl- [ACD/Index Name]
714247-99-1 [RN]
8-Cyclohexyl-1-methyl-5,6,7,8-tetrahydro-1H-1,3,4b,8,9-pentaaza-fluorene-2,4-dione
9-cyclohexyl-1-methyl-1,3,5-trihydro-6H,7H,8H-1,3-diazaperhydroino[1,2-h]purin e-2,4-dione
9-cyclohexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
9-cyclohexyl-4-hydroxy-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2(1H)-one
AC1LRKFI
More...

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

BAS 12663866 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.766
    Molar Refractivity: 81.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 10.70
    ACD/KOC (pH 5.5): 181.67
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.47
    ACD/KOC (pH 7.4): 211.67
    Polar Surface Area: 70 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 67.3±7.0 dyne/cm
    Molar Volume: 195.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-013  (Modified Grain method)
    Subcooled liquid VP: 6.77E-011 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):  16.79
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3979
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2390
 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):  9.03E-009 Pa (6.77E-011 mm Hg)
  Log Koa (Koawin est  ): 14.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  332 
       Octanol/air (Koa) model:  46.6 
   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 =  85.1645 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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    :  22.88
      Log Koc:  1.359 

 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 = 1.865 (BCF = 73.22)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+009  hours   (1.54E+008 days)
    Half-Life from Model Lake : 4.031E+010  hours   (1.679E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0334          3.01         1000       
   Water     13.6            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement