ChemSpider 2D Image | 1,3-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione | C11H15N5O3

1,3-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID670512

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

1,3-Dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-dimethyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(4-morpholinyl)- [ACD/Index Name]
1,3-Dimethyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione
1,3-dimethyl-8-morpholin-4-yl-7H-purine-2,6-dione
1,3-dimethyl-8-morpholino-1H-purine-2,6(3H,7H)-dione
30958-49-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00243638 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.8±32.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.61
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.62
    Polar Surface Area: 82 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 186.2±3.0 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) =  -0.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  541.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
        Subcooled liquid VP: 2.35E-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):  1031
           log Kow used: -0.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  54487 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.83E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.706E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.04  (KowWin est)
      Log Kaw used:  -14.126  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.086
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0686
       Biowin2 (Non-Linear Model)     :   0.0016
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1673  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0807
       Biowin6 (MITI Non-Linear Model):   0.0061
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1352
     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):  3.13E-007 Pa (2.35E-009 mm Hg)
      Log Koa (Koawin est  ): 14.086
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.57 
           Octanol/air (Koa) model:  29.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 112.9342 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.137 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (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: -0.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.211E+012  hours   (2.171E+011 days)
        Half-Life from Model Lake : 5.685E+013  hours   (2.369E+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       1.48e-006       2.27         1000       
       Water     45.8            900          1000       
       Soil      54.1            1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 981 hr
    
    
    
    
                        

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