ChemSpider 2D Image | 4-[(Z)-2-Diazonio-1-oxidovinyl]-1-(beta-D-ribofuranosyl)-1H-imidazol-5-amine | C10H13N5O5

4-[(Z)-2-Diazonio-1-oxidovinyl]-1-(β-D-ribofuranosyl)-1H-imidazol-5-amine

  • Molecular FormulaC10H13N5O5
  • Average mass283.241 Da
  • Monoisotopic mass283.091675 Da
  • ChemSpider ID4589224

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Imidazol-5-amine, 4-[(Z)-2-diazonio-1-hydroxyethenyl]-1-β-D-ribofuranosyl-, inner salt [ACD/Index Name]
4-[(Z)-2-Diazonio-1-oxidovinyl]-1-(β-D-ribofuranosyl)-1H-imidazol-5-amin [German] [ACD/IUPAC Name]
4-[(Z)-2-Diazonio-1-oxidovinyl]-1-(β-D-ribofuranosyl)-1H-imidazol-5-amine [ACD/IUPAC Name]
4-[(Z)-2-Diazonio-1-oxydovinyl]-1-(β-D-ribofuranosyl)-1H-imidazol-5-amine [French] [ACD/IUPAC Name]
105400-24-6 [RN]
5-Adrfi
5-amino-4-(diazoacetyl)-1-ribofuranosylimidazole
Ethanone, 1-(5-amino-1-β-D-ribofuranosyl-1H-imidazol-4-yl)-2-diazo-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 165 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-022  (Modified Grain method)
    Subcooled liquid VP: 4.24E-019 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):  4.871e+005
       log Kow used: -1.76 (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:
       Aromatic Amines
       Diazoniums
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -18.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8199
   Biowin2 (Non-Linear Model)     :   0.3137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0917  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4924
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5865
 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):  5.65E-017 Pa (4.24E-019 mm Hg)
  Log Koa (Koawin est  ): 16.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+010 
       Octanol/air (Koa) model:  5.3E+003 
   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 = 146.0940 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.011E+016  hours   (2.088E+015 days)
    Half-Life from Model Lake : 5.466E+017  hours   (2.278E+016 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       0.173           1.55         1000       
   Water     45.9            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 377 hr

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