ChemSpider 2D Image | 1-(2-O-Methyl-beta-D-ribofuranosyl)-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione | C11H14N4O6

1-(2-O-Methyl-β-D-ribofuranosyl)-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione

  • Molecular FormulaC11H14N4O6
  • Average mass298.252 Da
  • Monoisotopic mass298.091339 Da
  • ChemSpider ID431138
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-(2-O-Methyl-β-D-ribofuranosyl)-5,6-dihydro-1H-imidazo[4,5-d]pyridazin-4,7-dion [German] [ACD/IUPAC Name]
1-(2-O-Methyl-β-D-ribofuranosyl)-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione [ACD/IUPAC Name]
1-(2-O-Méthyl-β-D-ribofuranosyl)-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-d]pyridazine-4,7-dione, 5,6-dihydro-1-(2-O-methyl-β-D-ribofuranosyl)- [ACD/Index Name]
1-((2R,3R,4R,5R)-4-Hydroxy-5-hydroxymethyl-3-methoxy-tetrahydro-furan-2-yl)-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
1-(2'-O-methyl-β-D-ribofuranosyl)imidazo[4,5-d]pyridazin-4,7(5H, 6H)-dione
HMC-HO4

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

AIDS121844 [DBID]
AIDS-121844 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.807
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.95
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 135 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 88.8±7.0 dyne/cm
Molar Volume: 150.4±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-018  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  1839
       log Kow used: -0.56 (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:
       Hydrazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.326E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -21.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2283
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1151
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5959
 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):  3.39E-013 Pa (2.54E-015 mm Hg)
  Log Koa (Koawin est  ): 20.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+006 
       Octanol/air (Koa) model:  1.09E+008 
   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 =  84.8533 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.696E+019  hours   (2.79E+018 days)
    Half-Life from Model Lake : 7.305E+020  hours   (3.044E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.43e-007       3.03         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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