ChemSpider 2D Image | 1,7-Dimethyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C16H17N5O2

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

  • Molecular FormulaC16H17N5O2
  • Average mass311.339 Da
  • Monoisotopic mass311.138214 Da
  • ChemSpider ID3555911

More details:

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

1,7-Dimethyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,7-Dimethyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1,7-Diméthyl-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-1,7-dimethyl-9-phenyl- [ACD/Index Name]
1,6-Dimethyl-8-phenyl-5,6,7,8-tetrahydro-1H-1,3,4b,8,9-pentaaza-fluorene-2,4-dione
1,7-dimethyl-9-phenyl-1,3,5-trihydro-6H,7H,8H-1,3-diazaperhydroino[1,2-h]purin e-2,4-dione
1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
4-Hydroxy-1,6-dimethyl-8-phenyl-1,5,6,7,8-pentahydro-,3,
4-hydroxy-1,7-dimethyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2(1H)-one
714934-66-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.745
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.68
    ACD/KOC (pH 5.5): 268.99
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.35
    ACD/KOC (pH 7.4): 279.22
    Polar Surface Area: 70 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 61.9±7.0 dyne/cm
    Molar Volume: 210.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  21.65
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5222
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1154  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2051
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8575
 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):  3.12E-009 Pa (2.34E-011 mm Hg)
  Log Koa (Koawin est  ): 14.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  962 
       Octanol/air (Koa) model:  167 
   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 = 199.0475 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 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    :  245.9
      Log Koc:  2.391 

 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 = 1.723 (BCF = 52.84)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+010  hours   (8.507E+008 days)
    Half-Life from Model Lake : 2.227E+011  hours   (9.28E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.018           1.29         1000       
   Water     14.4            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.46            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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