ChemSpider 2D Image | 1-(2-Chloroethyl)-2-methyl-5-nitroimidazole | C6H8ClN3O2

1-(2-Chloroethyl)-2-methyl-5-nitroimidazole

  • Molecular FormulaC6H8ClN3O2
  • Average mass189.600 Da
  • Monoisotopic mass189.030502 Da
  • ChemSpider ID75076

More details:

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

1-(2-Chlorethyl)-2-methyl-5-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-(2-Chloroethyl)-2-methyl-5-nitro-1H-imidazole [ACD/IUPAC Name]
1-(2-Chloroéthyl)-2-méthyl-5-nitro-1H-imidazole [French] [ACD/IUPAC Name]
1-(2-Chloroethyl)-2-methyl-5-nitroimidazole
13182-81-5 [RN]
1H-Imidazole, 1-(2-chloroethyl)-2-methyl-5-nitro- [ACD/Index Name]
1-(2-chlorethyl)-2-methyl-5-nitro-imidazol
1-(2-Chloro-ethyl)-2-methyl-5-nitro-1H-imidazole
1-(2-Chloroethyl)-2-methyl-5-nitro-1H-midazole
1-(2-chloroethyl)-2-methyl-5-nitro-imidazol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8A2R934D6A [DBID]
BRN 0611685 [DBID]
NSC83275 [DBID]
UNII:8A2R934D6A [DBID]
UNII-8A2R934D6A [DBID]
ZINC01730687 [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: 364.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 174.4±22.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 44.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.21
    ACD/KOC (pH 5.5): 80.23
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 3.22
    ACD/KOC (pH 7.4): 80.30
    Polar Surface Area: 64 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 129.9±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) =  1.72
    Log Kow (Exper. database match) =  0.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  3565
       log Kow used: 0.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (exp database)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2955
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1101
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1921
 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):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 6.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  2.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  2.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7648 E-12 cm3/molecule-sec
      Half-Life =     2.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.2
      Log Koc:  2.038 

 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: 0.88 (expkow database)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4947  hours   (206.1 days)
    Half-Life from Model Lake : 5.409E+004  hours   (2254 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            53.9         1000       
   Water     45.7            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0944          8.1e+003     0          
     Persistence Time: 772 hr

    Click to predict properties on the Chemicalize site


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