ChemSpider 2D Image | 8-(Allylamino)-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C11H15N5O3

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

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID2406231

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-3-methyl-8-(2-propen-1-ylamino)- [ACD/Index Name]
8-(Allylamino)-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Allylamino)-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Allylamino)-7-(2-hydroxyéthyl)-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
476481-56-8 [RN]
6-hydroxy-7-(2-hydroxyethyl)-3-methyl-8-(prop-2-en-1-ylamino)-3,7-dihydro-2H-purin-2-one
7-(2-hydroxyethyl)-3-methyl-8-(prop-2-enylamino)-1,3,7-trihydropurine-2,6-dione
7-(2-hydroxyethyl)-3-methyl-8-(prop-2-enylamino)purine-2,6-dione
8-Allylamino-7-(2-hydroxy-ethyl)-3-methyl-3,7-dihydro-purine-2,6-dione

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

BAS 06502966 [DBID]
ZINC02435063 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 67.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.59
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.50
    Polar Surface Area: 99 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 178.6±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) =  0.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  594.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  256.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.66E-016  (Modified Grain method)
        Subcooled liquid VP: 2.24E-013 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):  938.3
           log Kow used: 0.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  63935 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.06E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.477E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.01  (KowWin est)
      Log Kaw used:  -16.482  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.492
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5462
       Biowin2 (Non-Linear Model)     :   0.1755
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6380  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4861  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0936
       Biowin6 (MITI Non-Linear Model):   0.0187
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4689
     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):  2.99E-011 Pa (2.24E-013 mm Hg)
      Log Koa (Koawin est  ): 16.492
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1E+005 
           Octanol/air (Koa) model:  7.62E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  77.8535 E-12 cm3/molecule-sec
          Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.649 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): 1 (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 = 0.500 (BCF = 3.162)
           log Kow used: 0.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.183E+015  hours   (4.93E+013 days)
        Half-Life from Model Lake : 1.291E+016  hours   (5.378E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       7.75e-005       2.88         1000       
       Water     45.8            900          1000       
       Soil      54.1            1.8e+003     1000       
       Sediment  0.0887          8.1e+003     0          
         Persistence Time: 982 hr
    
    
    
    
                        

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