ChemSpider 2D Image | 1,3-Dimethyl-8-(4-quinolinyl)-3,7-dihydro-1H-purine-2,6-dione | C16H13N5O2

1,3-Dimethyl-8-(4-quinolinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC16H13N5O2
  • Average mass307.307 Da
  • Monoisotopic mass307.106934 Da
  • ChemSpider ID816205

More details:

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

1,3-Diméthyl-8-(4-quinoléinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-8-(4-quinolinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(4-quinolinyl)- [ACD/Index Name]
8-(4-Chinolinyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-dimethyl-8-(quinolin-4-yl)-3,7-dihydro-1H-purine-2,6-dione
1,3-Dimethyl-8-quinolin-4-yl-3,7-dihydro-purine-2,6-dione
1,3-dimethyl-8-quinolin-4-yl-7H-purine-2,6-dione
577694-55-4 [RN]

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

ZINC00531811 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 624.1±61.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.3±33.2 °C
    Index of Refraction: 1.704
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 27.80
    ACD/KOC (pH 5.5): 321.17
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 14.39
    ACD/KOC (pH 7.4): 166.23
    Polar Surface Area: 82 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 70.7±3.0 dyne/cm
    Molar Volume: 215.5±3.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 9.93E-012 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):  557.1
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6012
   Biowin2 (Non-Linear Model)     :   0.2050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1520
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1044
 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):  1.32E-009 Pa (9.93E-012 mm Hg)
  Log Koa (Koawin est  ): 16.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+003 
       Octanol/air (Koa) model:  1.21E+004 
   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 =  58.2672 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.203 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    :  251.1
      Log Koc:  2.400 

 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 = 0.472 (BCF = 2.968)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.22E+013  hours   (2.592E+012 days)
    Half-Life from Model Lake : 6.786E+014  hours   (2.827E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.27e-005       4.41         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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