ChemSpider 2D Image | 2-(2-Methyl-5-nitro-1-imidazolyl)ethyl methanesulfonate | C7H11N3O5S

2-(2-Methyl-5-nitro-1-imidazolyl)ethyl methanesulfonate

  • Molecular FormulaC7H11N3O5S
  • Average mass249.244 Da
  • Monoisotopic mass249.041946 Da
  • ChemSpider ID84086

More details:

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

1-(β-methylsulfonyloxyethyl)-2-methyl-5-nitroimidazole
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, methanesulfonate (ester) [ACD/Index Name]
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, methanesulfonate (ester) (9CI)
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl methanesulfonate [ACD/IUPAC Name]
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl-methansulfonat [German] [ACD/IUPAC Name]
2-(2-Methyl-5-nitro-1-imidazolyl)ethyl methanesulfonate
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl methanesulfonate
250-323-8 [EINECS]
30746-54-4 [RN]
Méthanesulfonate de 2-(2-méthyl-5-nitro-1H-imidazol-1-yl)éthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0542838 [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: 522.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 269.9±24.6 °C
Index of Refraction: 1.600
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.12
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.14
Polar Surface Area: 115 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 60.8±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  1.029e+004
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -8.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3785
   Biowin2 (Non-Linear Model)     :   0.0786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 8.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0810 E-12 cm3/molecule-sec
      Half-Life =     1.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.2
      Log Koc:  2.014 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+007  hours   (1.522E+006 days)
    Half-Life from Model Lake : 3.986E+008  hours   (1.661E+007 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       0.000488        42.2         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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