ChemSpider 2D Image | 3-Isobutyl-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione | C14H18N4O3

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

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID4082452

More details:

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

3-Isobutyl-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
3-Isobutyl-1,6,7-trimethyl[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-Isobutyl-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, 1,6,7-trimethyl-3-(2-methylpropyl)- [ACD/Index Name]
1,6,7-trimethyl-3-(2-methylpropyl)[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione
1,6,7-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
3-isobutyl-1,6,7-trimethyloxazolo[2,3-f]purine-2,4(1H,3H)-dione
4,7,8-trimethyl-2-(2-methylpropyl)purino[8,7-b][1,3]oxazole-1,3-dione
899997-42-3 [RN]

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

ZINC06660607 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 33.64
    ACD/KOC (pH 5.5): 428.03
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.49
    ACD/KOC (pH 7.4): 438.75
    Polar Surface Area: 71 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 206.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  27.14
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7187
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0687
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2860
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8459 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.8
      Log Koc:  2.512 

 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 = 1.745 (BCF = 55.59)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+010  hours   (1.448E+009 days)
    Half-Life from Model Lake : 3.792E+011  hours   (1.58E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.3e-005        6.13         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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