ChemSpider 2D Image | 1,3-Dimethyl-7-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3,7-dihydro-1H-purine-2,6-dione | C18H19N5O3

1,3-Dimethyl-7-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H19N5O3
  • Average mass353.375 Da
  • Monoisotopic mass353.148804 Da
  • ChemSpider ID3991540

More details:

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

1,3-Dimethyl-7-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-[2-(2-méthyl-2,3-dihydro-1H-indol-1-yl)-2-oxoéthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 7-[2-(2,3-dihydro-2-methyl-1H-indol-1-yl)-2-oxoethyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
1,3-Dimethyl-7-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-3,7-dihydro-purine-2,6-dione
1,3-dimethyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione
1,3-dimethyl-7-[2-(2-methylindolinyl)-2-oxoethyl]-1,3,7-trihydropurine-2,6-dione
1H-indole, 2,3-dihydro-2-methyl-1-[(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)acetyl]-
849457-68-7 [RN]
MFCD07151211

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 658.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.8±34.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.28
    ACD/KOC (pH 5.5): 256.35
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.28
    ACD/KOC (pH 7.4): 256.37
    Polar Surface Area: 79 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 245.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-014  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  199.6
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -14.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.7789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1641
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5040
 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):  3.32E-009 Pa (2.49E-011 mm Hg)
  Log Koa (Koawin est  ): 16.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  904 
       Octanol/air (Koa) model:  7.94E+003 
   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 =  42.2742 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.036 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    :  146.9
      Log Koc:  2.167 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.772E+013  hours   (1.155E+012 days)
    Half-Life from Model Lake : 3.024E+014  hours   (1.26E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.81e-005       6.07         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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