ChemSpider 2D Image | 8-(Allylamino)-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C14H19N5O2

8-(Allylamino)-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC14H19N5O2
  • Average mass289.333 Da
  • Monoisotopic mass289.153870 Da
  • ChemSpider ID2400984

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-8-(2-propen-1-ylamino)- [ACD/Index Name]
8-(Allylamino)-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Allylamino)-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Allylamino)-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-methylprop-2-en-1-yl)-8-(prop-2-en-1-ylamino)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)purine-2,6-dione
371127-17-2 [RN]
8-(ALLYLAMINO)-1,3-DIMETHYL-7-(2-ME-2-PROPENYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(allylamino)-1,3-dimethyl-7-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione
8-(allylamino)-1,3-dimethyl-7-(2-methylallyl)-3,7-dihydro-1h-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03819154 [DBID]
EU-0045561 [DBID]
MLS000103125 [DBID]
SMR000015622 [DBID]
ZINC02439928 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 459.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.7±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 80.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.08
    ACD/KOC (pH 5.5): 435.13
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.09
    ACD/KOC (pH 7.4): 435.17
    Polar Surface Area: 70 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 233.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  87.75
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.523E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3760
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1753
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0039
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  31.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5714 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.6
      Log Koc:  1.640 

 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 = 1.291 (BCF = 19.53)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+010  hours   (5.533E+008 days)
    Half-Life from Model Lake : 1.449E+011  hours   (6.036E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       7.9e-005        1.73         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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