ChemSpider 2D Image | 3-(2-Methoxyethyl)-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione | C13H16N4O4

3-(2-Methoxyethyl)-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC13H16N4O4
  • Average mass292.290 Da
  • Monoisotopic mass292.117157 Da
  • ChemSpider ID4084329

More details:

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

3-(2-Methoxyethyl)-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
3-(2-Methoxyethyl)-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-(2-Méthoxyéthyl)-1,6,7-triméthyl[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Oxazolo[2,3-f]purine-2,4(1H,3H)-dione, 3-(2-methoxyethyl)-1,6,7-trimethyl- [ACD/Index Name]
2-(2-methoxyethyl)-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
3-(2-methoxyethyl)-1,6,7-trimethyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
3-(2-methoxyethyl)-1,6,7-trimethyloxazolo[2,3-f]purine-2,4(1H,3H)-dione
899947-48-9 [RN]

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

ZINC06661069 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 73.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.12
    ACD/KOC (pH 5.5): 111.28
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.25
    ACD/KOC (pH 7.4): 114.07
    Polar Surface Area: 80 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 197.6±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-011  (Modified Grain method)
    Subcooled liquid VP: 7.85E-009 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):  711.2
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  464.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -14.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3704
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0266
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2719
 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):  1.05E-006 Pa (7.85E-009 mm Hg)
  Log Koa (Koawin est  ): 15.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6553 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.08
      Log Koc:  1.324 

 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 = 0.456 (BCF = 2.857)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.241E+012  hours   (2.184E+011 days)
    Half-Life from Model Lake : 5.717E+013  hours   (2.382E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.65e-007       4.61         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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