ChemSpider 2D Image | Ethyl 1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-3-piperidinecarboxylate | C15H21N5O4

Ethyl 1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-3-piperidinecarboxylate

  • Molecular FormulaC15H21N5O4
  • Average mass335.358 Da
  • Monoisotopic mass335.159363 Da
  • ChemSpider ID2698400

More details:






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

1-(1,3-Diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-3-piperidincarboxylat [German] [ACD/IUPAC Name]
899011-78-0 [RN]
ethyl 1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidine-3-carboxylate
ethyl 1-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)piperidine-3-carboxylate
ethyl 1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidine-3-carboxylate
MFCD07037293

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±32.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 12.00
    ACD/KOC (pH 5.5): 206.05
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 12.01
    ACD/KOC (pH 7.4): 206.16
    Polar Surface Area: 99 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 249.3±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) =  1.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  596.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.65E-013  (Modified Grain method)
        Subcooled liquid VP: 9.17E-011 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):  286.9
           log Kow used: 1.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  565.53 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.70E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.076E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.67  (KowWin est)
      Log Kaw used:  -14.449  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.119
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5568
       Biowin2 (Non-Linear Model)     :   0.5258
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3435  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1153
       Biowin6 (MITI Non-Linear Model):   0.0141
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7202
     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):  1.22E-008 Pa (9.17E-011 mm Hg)
      Log Koa (Koawin est  ): 16.119
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  245 
           Octanol/air (Koa) model:  3.23E+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 =  64.8809 E-12 cm3/molecule-sec
          Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.978 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  10.8
          Log Koc:  1.034 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
      Kb Half-Life at pH 8:      13.400  years  
      Kb Half-Life at pH 7:     133.996  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.582 (BCF = 3.823)
           log Kow used: 1.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.232E+013  hours   (5.135E+011 days)
        Half-Life from Model Lake : 1.344E+014  hours   (5.602E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.03  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.94  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       1.6e-005        3.96         1000       
       Water     29.5            900          1000       
       Soil      70.4            1.8e+003     1000       
       Sediment  0.0832          8.1e+003     0          
         Persistence Time: 1.26e+003 hr
    
    
    
    
                        

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