ChemSpider 2D Image | 7-(2-Methoxyethyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione | C10H15N5O3

7-(2-Methoxyethyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC10H15N5O3
  • Average mass253.258 Da
  • Monoisotopic mass253.117493 Da
  • ChemSpider ID566683

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-methoxyethyl)-3-methyl-8-(methylamino)- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-7-(2-methoxyethyl)-3-methyl-8-(methylamino)-
7-(2-Methoxyethyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Methoxyethyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Méthoxyéthyl)-3-méthyl-8-(méthylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
309293-90-1 [RN]
6-hydroxy-7-(2-methoxyethyl)-3-methyl-8-(methylamino)-3,7-dihydro-2H-purin-2-one
6-Hydroxy-7-(2-methoxy-ethyl)-3-methyl-8-methylamino-3,7-dihydro-purin-2-one
7-(2-methoxyethyl)-3-methyl-8-(methylamino)-1,3,7-trihydropurine-2,6-dione
7-(2-methoxyethyl)-3-methyl-8-(methylamino)-1H-purine-2,6(3H,7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

664075 [DBID]
A2183/0091767 [DBID]
BAS 00964932 [DBID]
MLS000032737 [DBID]
SMR000009767 [DBID]
ZINC02237340 [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: 1.661
    Molar Refractivity: 63.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.57
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.68
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.59
    Polar Surface Area: 88 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 170.8±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) =  -0.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  552.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
        Subcooled liquid VP: 1.29E-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):  1461
           log Kow used: -0.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  65401 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.97E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.521E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.14  (KowWin est)
      Log Kaw used:  -14.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.954
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0459
       Biowin2 (Non-Linear Model)     :   0.0027
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4959  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3642  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0975
       Biowin6 (MITI Non-Linear Model):   0.0055
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1143
     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):  1.72E-007 Pa (1.29E-009 mm Hg)
      Log Koa (Koawin est  ): 13.954
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  17.4 
           Octanol/air (Koa) model:  22.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.9288 E-12 cm3/molecule-sec
          Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.571 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.73E+012  hours   (1.971E+011 days)
        Half-Life from Model Lake :  5.16E+013  hours   (2.15E+012 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       2.97e-006       5.14         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 979 hr
    
    
    
    
                        

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