ChemSpider 2D Image | 4-(beta-D-Ribofuranosyl)-1,2,4-triazin-3(4H)-one 1-oxide | C8H11N3O6

4-(β-D-Ribofuranosyl)-1,2,4-triazin-3(4H)-one 1-oxide

  • Molecular FormulaC8H11N3O6
  • Average mass245.189 Da
  • Monoisotopic mass245.064789 Da
  • ChemSpider ID89338

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,2,4-Triazin-3(4H)-one, 4-β-D-ribofuranosyl-, 1-oxide [ACD/Index Name]
1,2,4-Triazin-3(4H)-one, 4-β-D-ribofuranosyl-, 1-oxide
1-Oxyde de 4-(β-D-ribofuranosyl)-1,2,4-triazin-3(4H)-one [French] [ACD/IUPAC Name]
4-(β-D-Ribofuranosyl)-1,2,4-triazin-3(4H)-on-1-oxid [German] [ACD/IUPAC Name]
4-(β-D-Ribofuranosyl)-1,2,4-triazin-3(4H)-one 1-oxide [ACD/IUPAC Name]
40919-33-3 [RN]
4-β-D-ribofuranosyl-as-triazin-3(4H)-one 1-oxide
Uricytin

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

NSC 177248 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 545.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 283.5±32.9 °C
Index of Refraction: 1.761
Molar Refractivity: 50.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.04
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 131 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 98.1±7.0 dyne/cm
Molar Volume: 123.6±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) =  -6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-018  (Modified Grain method)
    Subcooled liquid VP: 1.8E-015 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: -6.65 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.65  (KowWin est)
  Log Kaw used:  -24.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.3628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5669
   Biowin6 (MITI Non-Linear Model):   0.1896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5762
 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):  2.4E-013 Pa (1.8E-015 mm Hg)
  Log Koa (Koawin est  ): 17.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+007 
       Octanol/air (Koa) model:  1.32E+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 =  88.5466 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 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: -6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.007E+022  hours   (3.753E+021 days)
    Half-Life from Model Lake : 9.825E+023  hours   (4.094E+022 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       2.22e-010       2.85         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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