ChemSpider 2D Image | 8-Dimethylamino-1,3-dimethyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione | C13H19N5O2

8-Dimethylamino-1,3-dimethyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC13H19N5O2
  • Average mass277.322 Da
  • Monoisotopic mass277.153870 Da
  • ChemSpider ID746301

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

1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
8-(Dimethylamino)-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Dimethylamino)-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diméthylamino)-1,3-diméthyl-7-(2-méthyl-2-propén-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(dimethylamino)-1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
8-Dimethylamino-1,3-dimethyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione
375349-50-1 [RN]
53102-03-7 [RN]
8-(DIMETHYLAMINO)-1,3-DI-ME-7-(2-ME-2-PROPENYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(dimethylamino)-1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01547131 [DBID]
ZINC00400988 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.9±55.0 °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: 215.6±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.86
ACD/KOC (pH 5.5): 204.34
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.86
ACD/KOC (pH 7.4): 204.37
Polar Surface Area: 62 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 222.1±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  185
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.219E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4103
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1339
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7577
 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):  4.59E-006 Pa (3.44E-008 mm Hg)
  Log Koa (Koawin est  ): 12.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1148 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 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): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.2
      Log Koc:  1.182 

 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 = 1.061 (BCF = 11.5)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.333E+008  hours   (3.472E+007 days)
    Half-Life from Model Lake : 9.091E+009  hours   (3.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000374        2.46         1000       
   Water     18.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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