ChemSpider 2D Image | satranidazole | C8H11N5O5S

satranidazole

  • Molecular FormulaC8H11N5O5S
  • Average mass289.268 Da
  • Monoisotopic mass289.048096 Da
  • ChemSpider ID38179

More details:






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

1-(1-Methyl-5-nitro-1H-imidazol-2-yl)-3-(methylsulfonyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(1-Methyl-5-nitro-1H-imidazol-2-yl)-3-(methylsulfonyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(1-Méthyl-5-nitro-1H-imidazol-2-yl)-3-(méthylsulfonyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(1-Methyl-5-nitro-1H-imidazol-2-yl)-3-(methylsulfonyl)imidazolidin-2-one
1-METHANESULFONYL-3-(1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)IMIDAZOLIDIN-2-ONE
2-Imidazolidinone, 1-(1-methyl-5-nitro-1H-imidazol-2-yl)-3-(methylsulfonyl)- [ACD/Index Name]
4N7G8A6439
56302-13-7 [RN]
satranidazol [Spanish] [INN]
satranidazole [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5199 [DBID]
BRN 0848345 [DBID]
GO 10213 [DBID]
Go-10213 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 505.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.3±27.9 °C
    Index of Refraction: 1.732
    Molar Refractivity: 65.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -2.47
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.43
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.43
    Polar Surface Area: 130 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 84.2±7.0 dyne/cm
    Molar Volume: 162.8±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) =  0.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  496.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
        Subcooled liquid VP: 3.44E-008 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):  2769
           log Kow used: 0.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  33747 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.43E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.031E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.37  (KowWin est)
      Log Kaw used:  -11.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.603
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3048
       Biowin2 (Non-Linear Model)     :   0.0264
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3903  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2875
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1274
     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):  4.59E-006 Pa (3.44E-008 mm Hg)
      Log Koa (Koawin est  ): 11.603
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.654 
           Octanol/air (Koa) model:  0.0984 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.959 
           Mackay model           :  0.981 
           Octanol/air (Koa) model:  0.887 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.8713 E-12 cm3/molecule-sec
          Half-Life =     1.084 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.002 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.97 (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: 0.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.964E+009  hours   (2.901E+008 days)
        Half-Life from Model Lake : 7.597E+010  hours   (3.165E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  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       7.22e-005       26           1000       
       Water     44.9            900          1000       
       Soil      55              1.8e+003     1000       
       Sediment  0.0882          8.1e+003     0          
         Persistence Time: 993 hr
    
    
    
    
                        

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