ChemSpider 2D Image | Ibacitabine | C9H12IN3O4

Ibacitabine

  • Molecular FormulaC9H12IN3O4
  • Average mass353.114 Da
  • Monoisotopic mass352.987244 Da
  • ChemSpider ID58561
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

210-269-8 [EINECS]
2'-Deoxy-5-iodocytidine [ACD/IUPAC Name]
2'-Desoxy-5-iodcytidin [German] [ACD/IUPAC Name]
2'-Désoxy-5-iodocytidine [French] [ACD/IUPAC Name]
3EK8532DZV
4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-5-iodpyrimidin-2(1H)-on
4-Amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-5-iodo-2(1H)-pyrimidinone
5-Iodo-2'-deoxycytidine
611-53-0 [RN]
Cytidine, 2'-deoxy-5-iodo- [ACD/Index Name]
More...

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

5989 [DBID]
AI3-62629 [DBID]
AIDS023080 [DBID]
AIDS-023080 [DBID]
CCRIS 2826 [DBID]
CCRIS 4693 [DBID]
NSC 527083 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.4±0.1 g/cm3
    Boiling Point: 522.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±6.0 kJ/mol
    Flash Point: 269.6±32.9 °C
    Index of Refraction: 1.815
    Molar Refractivity: 64.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.93
    ACD/LogD (pH 7.4): -0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.94
    Polar Surface Area: 108 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 85.4±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) =  -0.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
        Subcooled liquid VP: 6.75E-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):  1978
           log Kow used: -0.98 (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:
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.39E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.443E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.98  (KowWin est)
      Log Kaw used:  -16.657  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.677
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5495
       Biowin2 (Non-Linear Model)     :   0.0392
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0980
       Biowin6 (MITI Non-Linear Model):   0.0042
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7952
     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):  9E-008 Pa (6.75E-010 mm Hg)
      Log Koa (Koawin est  ): 15.677
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  33.3 
           Octanol/air (Koa) model:  1.17E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  75.9889 E-12 cm3/molecule-sec
          Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.689 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
          Half-Life =    46.775 Days (at 7E11 mol/cm3)
       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    :  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: -0.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.041E+015  hours   (8.505E+013 days)
        Half-Life from Model Lake : 2.227E+016  hours   (9.278E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.3e-008        3.37         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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