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Search term: JJNHCGJGKBZPHA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 8-(Diethylamino)-3-methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione | C13H21N5O2

8-(Diethylamino)-3-methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID653460

More details:






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

1H-Purine-2,6-dione, 8-(diethylamino)-3,7-dihydro-3-methyl-7-propyl- [ACD/Index Name]
8-(Diethylamino)-3-methyl-7-propyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Diethylamino)-3-methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diéthylamino)-3-méthyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
301353-83-3 [RN]
8-(diethylamino)-3-methyl-7-propyl-1H-purine-2,6(3H,7H)-dione
8-(diethylamino)-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(diethylamino)-3-methyl-7-propylpurine-2,6-dione
8-Diethylamino-3-methyl-7-propyl-3,7-dihydro-purine-2,6-dione

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

BAS 00340038 [DBID]
EU-0034634 [DBID]
ZINC00192111 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 76.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.86
    ACD/KOC (pH 5.5): 165.76
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.85
    ACD/KOC (pH 7.4): 165.62
    Polar Surface Area: 70 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 217.8±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) =  2.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  564.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
        Subcooled liquid VP: 6.21E-010 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):  88.75
           log Kow used: 2.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  154.26 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.05E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.131E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.65  (KowWin est)
      Log Kaw used:  -10.483  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.133
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4093
       Biowin2 (Non-Linear Model)     :   0.0399
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3271  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1567  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0044
       Biowin6 (MITI Non-Linear Model):   0.0101
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4531
     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):  8.28E-008 Pa (6.21E-010 mm Hg)
      Log Koa (Koawin est  ): 13.133
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  36.2 
           Octanol/air (Koa) model:  3.33 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.7295 E-12 cm3/molecule-sec
          Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.223 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    :  28.95
          Log Koc:  1.462 
    
     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 = 1.338 (BCF = 21.78)
           log Kow used: 2.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.216E+009  hours   (5.065E+007 days)
        Half-Life from Model Lake : 1.326E+010  hours   (5.525E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.60  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.50  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       0.0137          4.45         1000       
       Water     15.2            900          1000       
       Soil      84.6            1.8e+003     1000       
       Sediment  0.166           8.1e+003     0          
         Persistence Time: 1.62e+003 hr
    
    
    
    
                        

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