ChemSpider 2D Image | 7-(4-methylbenzyl)-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C25H26N6O2

7-(4-methylbenzyl)-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H26N6O2
  • Average mass442.513 Da
  • Monoisotopic mass442.211731 Da
  • ChemSpider ID4059044

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[[2-(1H-indol-3-yl)ethyl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]- [ACD/Index Name]
7-(4-methylbenzyl)-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
8-{[2-(1H-Indol-3-yl)ethyl]amino}-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[2-(1H-Indol-3-yl)ethyl]amino}-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[2-(1H-Indol-3-yl)éthyl]amino}-1,3-diméthyl-7-(4-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[2-(1H-Indol-3-yl)-ethylamino]-1,3-dimethyl-7-(4-methyl-benzyl)-3,7-dihydro-purine-2,6-dione
8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
885896-32-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 716.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 387.3±35.7 °C
    Index of Refraction: 1.696
    Molar Refractivity: 127.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1666.38
    ACD/KOC (pH 5.5): 7042.10
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1666.92
    ACD/KOC (pH 7.4): 7044.38
    Polar Surface Area: 86 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 330.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-018  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.117
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -17.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9366  (months      )
   Biowin4 (Primary Survey Model) :   2.9638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7078
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9347
 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):  2.05E-012 Pa (1.54E-014 mm Hg)
  Log Koa (Koawin est  ): 22.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+006 
       Octanol/air (Koa) model:  9.98E+009 
   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 = 257.2196 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.940 Min
   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    :  7.24E+004
      Log Koc:  4.860 

 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 = 3.044 (BCF = 1106)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+016  hours   (1.177E+015 days)
    Half-Life from Model Lake : 3.082E+017  hours   (1.284E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       2.71e-005       0.998        1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


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