ChemSpider 2D Image | 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2(1H)-pyrazinone 4-oxide | C10H14N2O5

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-5-methyl-2(1H)-pyrazinone 4-oxide

  • Molecular FormulaC10H14N2O5
  • Average mass242.229 Da
  • Monoisotopic mass242.090271 Da
  • ChemSpider ID20148580

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-5-methyl-2(1H)-pyrazinone 4-oxide [ACD/IUPAC Name]
1-(2-Deoxy-β-D-erythro-pentofuranosyl)-5-methylpyrazin-2(1H)-one 4-oxide
1-(2-Desoxy-β-D-erythro-pentofuranosyl)-5-methyl-2(1H)-pyrazinon-4-oxid [German] [ACD/IUPAC Name]
2(1H)-Pyrazinone, 1-(2-deoxy-β-D-erythro-pentofuranosyl)-5-methyl-, 4-oxide [ACD/Index Name]
4-Oxyde de 1-(2-désoxy-β-D-érythro-pentofuranosyl)-5-méthyl-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
1,2-dihydro-1-(2-deoxy-β-erythro-pentofuranosyl) -2-oxo-5-methylpyrazine-4-oxide
61556-73-8 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 505.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 259.3±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.50
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.50
Polar Surface Area: 99 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 164.8±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) =  -5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-017  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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: -5.43 (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 :   5.71E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.43  (KowWin est)
  Log Kaw used:  -22.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8120
   Biowin2 (Non-Linear Model)     :   0.7412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9187  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5551
   Biowin6 (MITI Non-Linear Model):   0.2213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2505
 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):  6.32E-013 Pa (4.74E-015 mm Hg)
  Log Koa (Koawin est  ): 17.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+006 
       Octanol/air (Koa) model:  3.91E+004 
   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 = 109.3075 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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: -5.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+021  hours   (6.663E+019 days)
    Half-Life from Model Lake : 1.745E+022  hours   (7.269E+020 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       4.55e-009       2.14         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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