ChemSpider 2D Image | 7-(3-Methoxy-benzyl)-8-(2-methoxy-ethoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione | C18H22N4O5

7-(3-Methoxy-benzyl)-8-(2-methoxy-ethoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC18H22N4O5
  • Average mass374.391 Da
  • Monoisotopic mass374.159027 Da
  • ChemSpider ID2940582

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethyl- [ACD/Index Name]
7-(3-Methoxybenzyl)-8-(2-methoxyethoxy)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(3-Methoxybenzyl)-8-(2-methoxyethoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(3-Méthoxybenzyl)-8-(2-méthoxyéthoxy)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(3-Methoxy-benzyl)-8-(2-methoxy-ethoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
371937-99-4 [RN]
7-m-anisyl-8-(2-methoxyethoxy)-1,3-dimethyl-xanthine
8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

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

MLS000554753 [DBID]
SMR000146870 [DBID]
ZINC04785531 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 566.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 97.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.42
    ACD/KOC (pH 5.5): 382.02
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.42
    ACD/KOC (pH 7.4): 382.02
    Polar Surface Area: 86 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 284.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  24.16
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4858
   Biowin2 (Non-Linear Model)     :   0.2243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2795
 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):  1.14E-008 Pa (8.54E-011 mm Hg)
  Log Koa (Koawin est  ): 16.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  1.71E+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 = 108.1583 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 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    :  10
      Log Koc:  1.000 

 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 = 1.338 (BCF = 21.79)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.216E+012  hours   (3.007E+011 days)
    Half-Life from Model Lake : 7.872E+013  hours   (3.28E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.59e-005       2.37         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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