ChemSpider 2D Image | 1-methyl-2-(methylthio)-5-nitro-1H-imidazole | C5H7N3O2S

1-methyl-2-(methylthio)-5-nitro-1H-imidazole

  • Molecular FormulaC5H7N3O2S
  • Average mass173.193 Da
  • Monoisotopic mass173.025894 Da
  • ChemSpider ID144532

More details:

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

1615-41-4 [RN]
1H-Imidazole, 1-methyl-2-(methylthio)-5-nitro- [ACD/Index Name]
1-Methyl-2-(methylsulfanyl)-5-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-Methyl-2-(methylsulfanyl)-5-nitro-1H-imidazole [ACD/IUPAC Name]
1-Méthyl-2-(méthylsulfanyl)-5-nitro-1H-imidazole [French] [ACD/IUPAC Name]
1-methyl-2-(methylthio)-5-nitro-1H-imidazole
19855-61-9 [RN]
1-methyl-2-methylsulfanyl-5-nitroimidazole
DS-10244
MFCD25959712
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS039578 [DBID]
AIDS-039578 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 350.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.6±25.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 43.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.35
    ACD/KOC (pH 5.5): 64.16
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.35
    ACD/KOC (pH 7.4): 64.16
    Polar Surface Area: 89 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 58.4±7.0 dyne/cm
    Molar Volume: 118.1±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) =  1.57
    Log Kow (Exper. database match) =  0.94
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000296 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):  3810
       log Kow used: 0.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7361.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (exp database)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.1236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0183
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  0.0395 Pa (0.000296 mm Hg)
  Log Koa (Koawin est  ): 7.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-005 
       Octanol/air (Koa) model:  5.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00274 
       Mackay model           :  0.00604 
       Octanol/air (Koa) model:  0.000454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1287 E-12 cm3/molecule-sec
      Half-Life =     3.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.23
      Log Koc:  1.773 

 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 (expkow database)

 Volatilization from Water:
    Henry LC:  9.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.366E+004  hours   (3486 days)
    Half-Life from Model Lake : 9.128E+005  hours   (3.803E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.118           82.1         1000       
   Water     41.6            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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