ChemSpider 2D Image | Oxanosine | C10H12N4O6

Oxanosine

  • Molecular FormulaC10H12N4O6
  • Average mass284.225 Da
  • Monoisotopic mass284.075684 Da
  • ChemSpider ID419171
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

5-Amino-3-(β-D-ribofuranosyl)imidazo[4,5-d][1,3]oxazin-7(3H)-on [German] [ACD/IUPAC Name]
5-Amino-3-(β-D-ribofuranosyl)imidazo[4,5-d][1,3]oxazin-7(3H)-one [ACD/IUPAC Name]
5-Amino-3-(β-D-ribofuranosyl)imidazo[4,5-d][1,3]oxazin-7(3H)-one [French] [ACD/IUPAC Name]
80394-72-5 [RN]
Imidazo[4,5-d][1,3]oxazin-7(3H)-one, 5-amino-3-β-D-ribofuranosyl- [ACD/Index Name]
Oxanosine
Imidazo(4,5-d)(1,3)oxazin-7(3H)-one, 5-amino-3-β-D-ribofuranosyl-
Imidazo[4,5-d][1,3]oxazin-7(3H)-one, 5-amino-3-β-D-ribofuranosyl-

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

AIDS088864 [DBID]
AIDS-088864 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 758.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 412.3±35.7 °C
Index of Refraction: 1.899
Molar Refractivity: 59.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -3.09
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 152 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 116.4±7.0 dyne/cm
Molar Volume: 127.2±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) =  -4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-014  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  1e+006
       log Kow used: -4.52 (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 :   1.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.52  (KowWin est)
  Log Kaw used:  -17.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9152
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1825  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8068
   Biowin6 (MITI Non-Linear Model):   0.3668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3722
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 12.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  0.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0521 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 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: -4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.114E+015  hours   (2.131E+014 days)
    Half-Life from Model Lake : 5.579E+016  hours   (2.325E+015 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       1.08e-006       1.54         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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