ChemSpider 2D Image | 3,7-Dimethyl-1-(2-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione | C15H16N4O2

3,7-Dimethyl-1-(2-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID631401

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-[(2-methylphenyl)methyl]- [ACD/Index Name]
3,7-Dimethyl-1-(2-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Dimethyl-1-(2-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl-1-(2-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3,7-Dimethyl-1-(2-methyl-benzyl)-3,7-dihydro-purine-2,6-dione
3,7-dimethyl-1-[(2-methylphenyl)methyl]-1,3,7-trihydropurine-2,6-dione
3,7-DIMETHYL-1-[(2-METHYLPHENYL)METHYL]PURINE-2,6-DIONE

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

A2339/0098721 [DBID]
ChemDiv1_023190 [DBID]
ZINC00128227 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 525.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±30.7 °C
Index of Refraction: 1.658
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.64
ACD/KOC (pH 5.5): 431.02
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.64
ACD/KOC (pH 7.4): 431.02
Polar Surface Area: 58 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 217.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-011  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  132
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.3890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1060
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1793
 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):  7.72E-007 Pa (5.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0279 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.54
      Log Koc:  1.830 

 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 = 1.157 (BCF = 14.35)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+008  hours   (1.289E+007 days)
    Half-Life from Model Lake : 3.376E+009  hours   (1.407E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00602         8.84         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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