ChemSpider 2D Image | 1-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-piperidinecarboxylic acid | C13H17N5O4

1-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-piperidinecarboxylic acid

  • Molecular FormulaC13H17N5O4
  • Average mass307.305 Da
  • Monoisotopic mass307.128052 Da
  • ChemSpider ID1232679

More details:






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

1-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)- [ACD/Index Name]
Acide 1-(1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidine-4-carboxylic acid
1-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-piperidine-4-carboxylic acid
1-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)piperidine-4-carboxylic acid
1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidine-4-carboxylic acid
669753-87-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 603.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 318.7±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.21
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 110 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 73.9±3.0 dyne/cm
    Molar Volume: 207.4±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) =  0.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  617.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.46E-014  (Modified Grain method)
        Subcooled liquid VP: 2.52E-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):  1941
           log Kow used: 0.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15060 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides-acid
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.05E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.137E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.89  (KowWin est)
      Log Kaw used:  -17.077  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.967
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4687
       Biowin2 (Non-Linear Model)     :   0.0505
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6299  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5019  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0136
       Biowin6 (MITI Non-Linear Model):   0.0055
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6517
     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):  3.36E-009 Pa (2.52E-011 mm Hg)
      Log Koa (Koawin est  ): 17.967
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  893 
           Octanol/air (Koa) model:  2.28E+005 
       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 =  65.0306 E-12 cm3/molecule-sec
          Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.974 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
          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: 0.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.007E+015  hours   (2.086E+014 days)
        Half-Life from Model Lake : 5.462E+016  hours   (2.276E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       1.77e-007       3.95         1000       
       Water     41.8            900          1000       
       Soil      58.1            1.8e+003     1000       
       Sediment  0.0864          8.1e+003     0          
         Persistence Time: 1.04e+003 hr
    
    
    
    
                        

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