ChemSpider 2D Image | 7-(beta-D-Ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide | C9H12N4O7S

7-(β-D-Ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide

  • Molecular FormulaC9H12N4O7S
  • Average mass320.279 Da
  • Monoisotopic mass320.042664 Da
  • ChemSpider ID10137662

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,2-Dioxyde de 7-(β-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one [French] [ACD/IUPAC Name]
7-(3,4-Dihydroxy-5r-Hydroxymethyltetrahydrofuran-2-Yl)-2,2-Dioxo-1,2r,3r,7-Tetrahydro-2l6-Imidazo[4,5-C][1,2,6]thiadiazin-4s-One
7-(β-D-Ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-on-2,2-dioxid [German] [ACD/IUPAC Name]
7-(β-D-Ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide [ACD/IUPAC Name]
Imidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one, 1,7-dihydro-7-β-D-ribofuranosyl-, 2,2-dioxide [ACD/Index Name]
13A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485481/
Nucleoside, 2

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.947
Molar Refractivity: 64.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -3.38
ACD/LogD (pH 5.5): -4.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 136.1±7.0 dyne/cm
Molar Volume: 132.9±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) =  -2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-019  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  2.515e+004
       log Kow used: -2.04 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.463E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.04  (KowWin est)
  Log Kaw used:  -20.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7239
   Biowin2 (Non-Linear Model)     :   0.1659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3516
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0655
 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):  2.95E-014 Pa (2.21E-016 mm Hg)
  Log Koa (Koawin est  ): 18.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+008 
       Octanol/air (Koa) model:  9.66E+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 =  97.6292 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 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: -2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+019  hours   (7.7E+017 days)
    Half-Life from Model Lake : 2.016E+020  hours   (8.4E+018 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-005       2.63         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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