ChemSpider 2D Image | 2-(1,6,7-Trimethyl-2,4-dioxo-1,4-dihydro[1,3]oxazolo[2,3-f]purin-3(2H)-yl)acetamide | C12H13N5O4

2-(1,6,7-Trimethyl-2,4-dioxo-1,4-dihydro[1,3]oxazolo[2,3-f]purin-3(2H)-yl)acetamide

  • Molecular FormulaC12H13N5O4
  • Average mass291.263 Da
  • Monoisotopic mass291.096741 Da
  • ChemSpider ID4152234

More details:

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

2-(1,6,7-Trimethyl-2,4-dioxo-1,4-dihydro[1,3]oxazolo[2,3-f]purin-3(2H)-yl)acetamid [German] [ACD/IUPAC Name]
2-(1,6,7-Trimethyl-2,4-dioxo-1,4-dihydro[1,3]oxazolo[2,3-f]purin-3(2H)-yl)acetamide [ACD/IUPAC Name]
2-(1,6,7-Triméthyl-2,4-dioxo-1,4-dihydro[1,3]oxazolo[2,3-f]purin-3(2H)-yl)acétamide [French] [ACD/IUPAC Name]
Oxazolo[2,3-f]purine-3(2H)-acetamide, 1,4-dihydro-1,6,7-trimethyl-2,4-dioxo- [ACD/Index Name]
2-(1,6,7-trimethyl-2,4-dioxo-1,2-dihydrooxazolo[2,3-f]purin-3(4H)-yl)acetamide
2-(4,7,8-trimethyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl)acetamide
2-{1,6,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purin-3-yl}acetamide
879580-58-2 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.767
    Molar Refractivity: 70.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.45
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.90
    Polar Surface Area: 114 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 72.8±7.0 dyne/cm
    Molar Volume: 169.9±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  1040
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9368.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.918E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -17.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9284
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1050
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5289
 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 (8.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  264 
       Octanol/air (Koa) model:  9.73E+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 =  39.2870 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.267 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    :  50.16
      Log Koc:  1.700 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+016  hours   (1.119E+015 days)
    Half-Life from Model Lake :  2.93E+017  hours   (1.221E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.53e-009       6.54         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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