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Search term: RSXQUXVNTVPOEE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1,3-Dimethyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione | C11H14N4O2

1,3-Dimethyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC11H14N4O2
  • Average mass234.255 Da
  • Monoisotopic mass234.111679 Da
  • ChemSpider ID279552

More details:

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

1,3-Dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(2-méthyl-2-propén-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
1,3-DIMETHYL-7-(2-METHYL-2-PROPENYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
333435-92-0 [RN]

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

BAS 01547078 [DBID]
NSC242982 [DBID]
ZINC00380559 [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: 432.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.5±29.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 64.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.43
    ACD/KOC (pH 5.5): 101.08
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.43
    ACD/KOC (pH 7.4): 101.08
    Polar Surface Area: 58 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 180.9±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.53E-007 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):  1371
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  567.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.353E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -8.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0865
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3809
 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):  3.37E-005 Pa (2.53E-007 mm Hg)
  Log Koa (Koawin est  ): 10.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0889 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7525 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.789 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.82 (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 = 0.493 (BCF = 3.113)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+007  hours   (5.073E+005 days)
    Half-Life from Model Lake : 1.328E+008  hours   (5.534E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00448         3.1          1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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