ChemSpider 2D Image | Isocytidine | C9H13N3O5

Isocytidine

  • Molecular FormulaC9H13N3O5
  • Average mass243.217 Da
  • Monoisotopic mass243.085526 Da
  • ChemSpider ID58543
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-Amino-1-(β-D-ribofuranosyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Amino-1-(β-D-ribofuranosyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-1-(β-D-ribofuranosyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-amino-1-β-D-ribofuranosyl- [ACD/Index Name]
Isocytidine
1-(2-Amino-4-oxo-1(4H)-pyrimidinyl)-1-deoxy-β-D-ribofuranose
2-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-4(1H)-one
2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
2-Amino-1-b-D-ribofuranosyl-4(1H)-pyrimidinone
2-Amino-1-β-D-ribofuranosyl-4(1H)-pyrimidinone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.9±0.1 g/cm3
    Boiling Point: 545.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±6.0 kJ/mol
    Flash Point: 283.8±32.9 °C
    Index of Refraction: 1.756
    Molar Refractivity: 52.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.93
    ACD/LogD (pH 5.5): -2.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.63
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.63
    Polar Surface Area: 129 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 89.6±7.0 dyne/cm
    Molar Volume: 128.4±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) =  -2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  465.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.2E-012  (Modified Grain method)
        Subcooled liquid VP: 2.67E-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):  1e+006
           log Kow used: -2.80 (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:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.98E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.344E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.80  (KowWin est)
      Log Kaw used:  -20.092  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.292
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7606
       Biowin2 (Non-Linear Model)     :   0.3726
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1329  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8754  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5850
       Biowin6 (MITI Non-Linear Model):   0.1650
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0139
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.56E-008 Pa (2.67E-010 mm Hg)
      Log Koa (Koawin est  ): 17.292
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  84.3 
           Octanol/air (Koa) model:  4.81E+004 
       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 = 209.4524 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.613 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       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: -2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.612E+018  hours   (1.921E+017 days)
        Half-Life from Model Lake : 5.031E+019  hours   (2.096E+018 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       2.02e-011       1.22         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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