ChemSpider 2D Image | Ethenodeoxycytidine | C11H13N3O4

Ethenodeoxycytidine

  • Molecular FormulaC11H13N3O4
  • Average mass251.239 Da
  • Monoisotopic mass251.090607 Da
  • ChemSpider ID96928
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

6-(2-Deoxy-β-D-erythro-pentofuranosyl)imidazo(1,2-c)pyrimidin-5(6H)-one
6-(2-Deoxy-β-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one [ACD/IUPAC Name]
6-(2-Desoxy-β-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-on [German] [ACD/IUPAC Name]
6-(2-Désoxy-β-D-érythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one [French] [ACD/IUPAC Name]
68498-26-0 [RN]
Ethenodeoxycytidine
Imidazo(1,2-c)pyrimidin-5(6H)-one, 6-(2-deoxy-β-D-erythro-pentofuranosyl)-
Imidazo[1,2-c]pyrimidin-5(6H)-one, 6-(2-deoxy-β-D-erythro-pentofuranosyl)- [ACD/Index Name]
3,N(4)-Etheno-2'-deoxycytidine
3,N(4)-Ethenodeoxycytidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 608.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 322.0±34.3 °C
    Index of Refraction: 1.748
    Molar Refractivity: 60.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.55
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.56
    Polar Surface Area: 88 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 75.6±7.0 dyne/cm
    Molar Volume: 148.8±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) =  -0.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
        Subcooled liquid VP: 1.17E-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):  5871
           log Kow used: -0.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.66E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.433E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.83  (KowWin est)
      Log Kaw used:  -14.964  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.134
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5980
       Biowin2 (Non-Linear Model)     :   0.1477
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9552  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4237
       Biowin6 (MITI Non-Linear Model):   0.0952
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5308
     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):  1.56E-008 Pa (1.17E-010 mm Hg)
      Log Koa (Koawin est  ): 14.134
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  192 
           Octanol/air (Koa) model:  33.4 
       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 = 144.1181 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.891 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       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: -0.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.489E+013  hours   (1.454E+012 days)
        Half-Life from Model Lake : 3.806E+014  hours   (1.586E+013 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       6.56e-006       1.57         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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