ChemSpider 2D Image | 1-(beta-D-Ribofuranosyl)-4-amino-2-pyridone | C10H14N2O5

1-(β-D-Ribofuranosyl)-4-amino-2-pyridone

  • Molecular FormulaC10H14N2O5
  • Average mass242.229 Da
  • Monoisotopic mass242.090271 Da
  • ChemSpider ID88071

  • defined stereocentres - 4 of 4 defined stereocentres

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

1-(β-D-Ribofuranosyl)-4-amino-2-pyridone
1-(β-D-Ribofuranosyl)-4-amino-2-pyridone
2(1H)-Pyridinone, 4-amino-1-β-D-ribofuranosyl- [ACD/Index Name]
4-Amino-1-(β-D-ribofuranosyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
4-Amino-1-(β-D-ribofuranosyl)-2(1H)-pyridinone [ACD/IUPAC Name]
4-Amino-1-(β-D-ribofuranosyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 4-amino-1-β-D-ribofuranosyl- (9CI)
2(1H)-Pyridone, 4-amino-1-β-D-ribofuranosyl- (8CI)
28307-19-9 [RN]
3-deazacytidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 133115 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 553.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±6.0 kJ/mol
    Flash Point: 288.4±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.57
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.01
    ACD/LogD (pH 7.4): -1.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.01
    Polar Surface Area: 116 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 89.2±3.0 dyne/cm
    Molar Volume: 152.1±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) =  -2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  2.394e+005
       log Kow used: -2.66 (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
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.830E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.66  (KowWin est)
  Log Kaw used:  -18.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1250
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1053  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7541
   Biowin6 (MITI Non-Linear Model):   0.2762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  4.21E-008 Pa (3.16E-010 mm Hg)
  Log Koa (Koawin est  ): 15.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.2 
       Octanol/air (Koa) model:  1.65E+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 = 127.1826 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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: -2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+017  hours   (4.776E+015 days)
    Half-Life from Model Lake :  1.25E+018  hours   (5.21E+016 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       6.81e-010       1.91         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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