ChemSpider 2D Image | 5-Oxo-1-(beta-D-ribofuranosyl)-2,5-dihydro-1H-1,2,3-triazole-4-carboxamide | C8H12N4O6

5-Oxo-1-(β-D-ribofuranosyl)-2,5-dihydro-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC8H12N4O6
  • Average mass260.204 Da
  • Monoisotopic mass260.075684 Da
  • ChemSpider ID163605
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-1,2,3-Triazole-4-carboxamide, 2,5-dihydro-5-oxo-1-β-D-ribofuranosyl- [ACD/Index Name]
5-Oxo-1-(β-D-ribofuranosyl)-2,5-dihydro-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Oxo-1-(β-D-ribofuranosyl)-2,5-dihydro-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Oxo-1-(β-D-ribofuranosyl)-2,5-dihydro-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 5-hydroxy-1-β-D-ribofuranosyl- [ACD/Index Name]
59343-64-5 [RN]
5-Hrtc
5-hydroxy-1-(β-D-ribofuranosyl)-1,2,3-triazole-4-carboxamide

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

Density: 2.3±0.1 g/cm3
Boiling Point: 552.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 287.7±32.9 °C
Index of Refraction: 1.870
Molar Refractivity: 51.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.43
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 124.5±7.0 dyne/cm
Molar Volume: 114.4±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) =  -4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-017  (Modified Grain method)
    Subcooled liquid VP: 2.12E-014 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: -4.27 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.27  (KowWin est)
  Log Kaw used:  -19.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0412  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2758
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5930
 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):  2.83E-012 Pa (2.12E-014 mm Hg)
  Log Koa (Koawin est  ): 15.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+006 
       Octanol/air (Koa) model:  497 
   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 = 147.2426 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -4.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+018  hours   (6.063E+016 days)
    Half-Life from Model Lake : 1.588E+019  hours   (6.615E+017 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       1.1e-006        1.74         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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