ChemSpider 2D Image | 2-[1,7-Dimethyl-9-(4-methylphenyl)-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetamide | C19H22N6O3

2-[1,7-Dimethyl-9-(4-methylphenyl)-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetamide

  • Molecular FormulaC19H22N6O3
  • Average mass382.416 Da
  • Monoisotopic mass382.175354 Da
  • ChemSpider ID3577544

More details:

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

2-[1,7-Dimethyl-9-(4-methylphenyl)-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetamid [German] [ACD/IUPAC Name]
2-[1,7-Dimethyl-9-(4-methylphenyl)-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetamide [ACD/IUPAC Name]
2-[1,7-Diméthyl-9-(4-méthylphényl)-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acétamide [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-3(2H)-acetamide, 1,4,6,7,8,9-hexahydro-1,7-dimethyl-9-(4-methylphenyl)-2,4-dioxo- [ACD/Index Name]
2-(1,7-dimethyl-2,4-dioxo-9-(p-tolyl)-1,2,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(4H)-yl)acetamide
2-[1,7-dimethyl-9-(4-methylphenyl)-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl]acetamide
2-[1,7-dimethyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
845665-58-9 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 675.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 362.0±34.3 °C
    Index of Refraction: 1.727
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.13
    ACD/KOC (pH 5.5): 205.39
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.60
    ACD/KOC (pH 7.4): 213.34
    Polar Surface Area: 105 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 258.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-016  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  23.18
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.2016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9702  (months      )
   Biowin4 (Primary Survey Model) :   3.1449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2073
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8939
 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):  4.27E-011 Pa (3.2E-013 mm Hg)
  Log Koa (Koawin est  ): 19.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+004 
       Octanol/air (Koa) model:  6.58E+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 = 221.5008 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  429.8
      Log Koc:  2.633 

 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 = 1.310 (BCF = 20.42)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+015  hours   (1.282E+014 days)
    Half-Life from Model Lake : 3.358E+016  hours   (1.399E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.31e-005       1.16         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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