ChemSpider 2D Image | Mizoribine | C9H13N3O6

Mizoribine

  • Molecular FormulaC9H13N3O6
  • Average mass259.216 Da
  • Monoisotopic mass259.080444 Da
  • ChemSpider ID94571
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

1H-Imidazole-4-carboxamide, 5-hydroxy-1-β-D-ribofuranosyl-
1H-Imidazole-4-carboxamide, 5-hydroxy-1-β-D-ribofuranosyl- [ACD/Index Name]
4-Carbamoyl-1-(β-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate
4-Carbamoyl-1-b-D-ribofuranosylimidazolium-5-olate
4JR41A10VP
50924-49-7 [RN]
5120
5-Hydroxy-1-(β-D-ribofuranosyl)-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Hydroxy-1-(β-D-ribofuranosyl)-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
5-Hydroxy-1-(β-D-ribofuranosyl)-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
More...

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

HE 69 [DBID]
AIDS189536 [DBID]
AIDS-189536 [DBID]
BRN 4151713 [DBID]
D01392 [DBID]
DivK1c_000948 [DBID]
EU-0100745 [DBID]
HE-69 [DBID]
KBio1_000948 [DBID]
KBio3_001518 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 755.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 410.9±32.9 °C
Index of Refraction: 1.795
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.18
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 151 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 103.3±7.0 dyne/cm
Molar Volume: 125.7±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-016  (Modified Grain method)
    Subcooled liquid VP: 2.07E-013 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):  6501
       log Kow used: -0.94 (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:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -22.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0789
   Biowin2 (Non-Linear Model)     :   0.9454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0997  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0975  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7241
   Biowin6 (MITI Non-Linear Model):   0.3438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5783
 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):  2.76E-011 Pa (2.07E-013 mm Hg)
  Log Koa (Koawin est  ): 22.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+005 
       Octanol/air (Koa) model:  2.7E+009 
   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 =  63.0963 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+021  hours   (1.54E+020 days)
    Half-Life from Model Lake : 4.033E+022  hours   (1.68E+021 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       4.13e-011       4.07         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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