ChemSpider 2D Image | MFCD02579094 | C16H16N4O5

MFCD02579094

  • Molecular FormulaC16H16N4O5
  • Average mass344.322 Da
  • Monoisotopic mass344.112061 Da
  • ChemSpider ID2397138

More details:

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

7-[(4-Methoxyphenoxy)methyl]-1-methyl-6,7-dihydro[1,3]oxazolo[2,3-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
7-[(4-Methoxyphenoxy)methyl]-1-methyl-6,7-dihydro[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-[(4-Méthoxyphénoxy)méthyl]-1-méthyl-6,7-dihydro[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
MFCD02579094
Oxazolo[2,3-f]purine-2,4(1H,3H)-dione, 6,7-dihydro-7-[(4-methoxyphenoxy)methyl]-1-methyl- [ACD/Index Name]
333752-27-5 [RN]
7-((4-MEO-PHENOXY)ME)-1-ME-6,7-DIHYDRO(1,3)OXAZOLO(2,3-F)PURINE-2,4(1H,3H)-DIONE
7-((4-methoxyphenoxy)methyl)-1-methyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione
7-(4-methoxyphenoxymethyl)-1-methyl-1H,2H,3H,4H,6H,7H-purino[8,7-b][1,3]oxazole-2,4-dione
7-[(4-methoxyphenoxy)methyl]-1-methyl-1,3,5-trihydro-6H,7H-1,3-oxazolidino[3,2-h]purine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02999110 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 85.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.91
    ACD/KOC (pH 5.5): 152.87
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.90
    ACD/KOC (pH 7.4): 152.76
    Polar Surface Area: 95 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 219.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-015  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  44.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.462E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9793
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3887
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7747
 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):  7.2E-010 Pa (5.4E-012 mm Hg)
  Log Koa (Koawin est  ): 16.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+003 
       Octanol/air (Koa) model:  1.48E+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 =  76.1897 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 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    :  57.92
      Log Koc:  1.763 

 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 = 1.263 (BCF = 18.32)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.545E+012  hours   (3.144E+011 days)
    Half-Life from Model Lake : 8.231E+013  hours   (3.429E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000386        3.37         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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