ChemSpider 2D Image | MFCD02231595 | C17H19N5O3

MFCD02231595

  • Molecular FormulaC17H19N5O3
  • Average mass341.365 Da
  • Monoisotopic mass341.148804 Da
  • ChemSpider ID2936395

More details:

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

7-Hydroxy-1,3-dimethyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
7-Hydroxy-1,3-dimethyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-Hydroxy-1,3-diméthyl-9-(4-méthylphényl)-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
MFCD02231595
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-7-hydroxy-1,3-dimethyl-9-(4-methylphenyl)- [ACD/Index Name]
6-Hydroxy-1,3-dimethyl-8-p-tolyl-5,6,7,8-tetrahydro-1H-1,3,4b,8,9-pentaaza-fluorene-2,4-dione
7-hydroxy-1,3-dimethyl-9-(4-methylphenyl)-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
7-hydroxy-1,3-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
7-hydroxy-1,3-dimethyl-9-(p-tolyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
80248-90-4 [RN]

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

BAS 02378842 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 606.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 320.6±34.3 °C
    Index of Refraction: 1.731
    Molar Refractivity: 91.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.28
    ACD/KOC (pH 5.5): 209.23
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.35
    ACD/KOC (pH 7.4): 210.33
    Polar Surface Area: 82 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 61.6±7.0 dyne/cm
    Molar Volume: 229.3±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-016  (Modified Grain method)
    Subcooled liquid VP: 9.43E-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):  151.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1452.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.105E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -15.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.0857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2192
 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):  1.26E-011 Pa (9.43E-014 mm Hg)
  Log Koa (Koawin est  ): 17.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+005 
       Octanol/air (Koa) model:  1.58E+005 
   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 = 224.4966 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  15.28
      Log Koc:  1.184 

 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 = 0.801 (BCF = 6.324)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.2E+014  hours   (1.334E+013 days)
    Half-Life from Model Lake : 3.491E+015  hours   (1.455E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000556        1.14         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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