ChemSpider 2D Image | 5-CHLORO-1-ETHYL-2-METHYLIMIDAZOLE | C6H9ClN2

5-CHLORO-1-ETHYL-2-METHYLIMIDAZOLE

  • Molecular FormulaC6H9ClN2
  • Average mass144.602 Da
  • Monoisotopic mass144.045425 Da
  • ChemSpider ID70963

More details:

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

1H-Imidazole, 5-chloro-1-ethyl-2-methyl- [ACD/Index Name]
225-520-7 [EINECS]
4897-22-7 [RN]
5-Chlor-1-ethyl-2-methyl-1H-imidazol [German] [ACD/IUPAC Name]
5-Chloro-1-ethyl-2-methyl-1H-imidazole [ACD/IUPAC Name]
5-Chloro-1-éthyl-2-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
5-CHLORO-1-ETHYL-2-METHYLIMIDAZOLE
MFCD00074901 [MDL number]
5-Chlor-1-ethyl-2-methylimidazol
AC1L2VLJ
More...

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

330248_ALDRICH [DBID]
ZINC00389533 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 227.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.543
Molar Refractivity: 38.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 36.11
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.45
ACD/KOC (pH 7.4): 158.31
Polar Surface Area: 18 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 123.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00811  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  888.8
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  684.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -2.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5510
   Biowin2 (Non-Linear Model)     :   0.3815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.2706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0870
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 4.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2816 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.18
      Log Koc:  1.920 

 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 = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9.32  hours
    Half-Life from Model Lake :      202.5  hours   (8.438 days)

 Removal In Wastewater Treatment:
    Total removal:               6.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                4.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.823           7.95         1000       
   Water     24.5            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 658 hr

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