ChemSpider 2D Image | 1-(beta-Ribofuranosyl)-2(1H)-pyrazinone 4-oxide | C9H12N2O6

1-(β-Ribofuranosyl)-2(1H)-pyrazinone 4-oxide

  • Molecular FormulaC9H12N2O6
  • Average mass244.201 Da
  • Monoisotopic mass244.069534 Da
  • ChemSpider ID402004

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(β-D-Ribofuranosyl)-2(1H)-pyrazinon-4-oxid [German] [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-2(1H)-pyrazinone 4-oxide [ACD/IUPAC Name]
1-(β-D-ribofuranosyl)-2(1H)-pyrazinone-4-oxide
1-(β-Ribofuranosyl)-2(1H)-pyrazinone 4-oxide
2(1H)-Pyrazinone, 1-β-D-ribofuranosyl-, 4-oxide [ACD/Index Name]
4-Oxyde de 1-(β-D-ribofuranosyl)-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
34597-52-9 [RN]
Emimycin riboside

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

AIDS008623 [DBID]
AIDS-008623 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 562.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 293.7±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 55.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.94
Polar Surface Area: 119 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 89.6±5.0 dyne/cm
Molar Volume: 146.7±5.0 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) =  -6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-018  (Modified Grain method)
    Subcooled liquid VP: 6.26E-016 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: -6.64 (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 :   1.33E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.64  (KowWin est)
  Log Kaw used:  -24.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0743  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7089
   Biowin6 (MITI Non-Linear Model):   0.3390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0477
 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):  8.35E-014 Pa (6.26E-016 mm Hg)
  Log Koa (Koawin est  ): 17.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+007 
       Octanol/air (Koa) model:  1.04E+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 = 104.0016 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 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: -6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.893E+022  hours   (2.872E+021 days)
    Half-Life from Model Lake :  7.52E+023  hours   (3.133E+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       8.65e-010       2.43         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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