ChemSpider 2D Image | 6-Oxo-1-(beta-D-ribofuranosyl)-1,6-dihydro-3-pyridinecarboxylic acid | C11H13NO7

6-Oxo-1-(β-D-ribofuranosyl)-1,6-dihydro-3-pyridinecarboxylic acid

  • Molecular FormulaC11H13NO7
  • Average mass271.223 Da
  • Monoisotopic mass271.069214 Da
  • ChemSpider ID4957541
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-1-β-D-ribofuranosyl- [ACD/Index Name]
6-Oxo-1-(β-D-ribofuranosyl)-1,6-dihydro-3-pyridincarbonsäure [German] [ACD/IUPAC Name]
6-Oxo-1-(β-D-ribofuranosyl)-1,6-dihydro-3-pyridinecarboxylic acid [ACD/IUPAC Name]
6-Oxo-1-(β-D-ribofuranosyl)-1,6-dihydropyridine-3-carboxylic acid
Acide 6-oxo-1-(β-D-ribofuranosyl)-1,6-dihydro-3-pyridinecarboxylique [French] [ACD/IUPAC Name]
66171-44-6 [RN]
6-oxo-1-(β-D-ribofuranosyl)nicotinic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 613.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.4±6.0 kJ/mol
Flash Point: 324.7±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -4.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 103.4±3.0 dyne/cm
Molar Volume: 156.8±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) =  -1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-014  (Modified Grain method)
    Subcooled liquid VP: 6.4E-012 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):  8.086e+005
       log Kow used: -1.94 (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:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.94  (KowWin est)
  Log Kaw used:  -20.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0301
   Biowin2 (Non-Linear Model)     :   0.9180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3814  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4260  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8157
   Biowin6 (MITI Non-Linear Model):   0.4058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5592
 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):  8.53E-010 Pa (6.4E-012 mm Hg)
  Log Koa (Koawin est  ): 18.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+003 
       Octanol/air (Koa) model:  3.98E+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 =  96.7276 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 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: -1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.574E+018  hours   (2.322E+017 days)
    Half-Life from Model Lake :  6.08E+019  hours   (2.533E+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       1.22e-009       2.46         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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