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ChemSpider 2D Image | 4,5-DICHLORO-2-METHYLIMIDAZOLE | C4H4Cl2N2

4,5-DICHLORO-2-METHYLIMIDAZOLE

  • Molecular FormulaC4H4Cl2N2
  • Average mass150.994 Da
  • Monoisotopic mass149.975159 Da
  • ChemSpider ID276251

More details:

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

15965-33-0 [RN]
1H-Imidazole, 4,5-dichloro-2-methyl- [ACD/Index Name]
4,5-Dichlor-2-methyl-1H-imidazol [German] [ACD/IUPAC Name]
4,5-Dichloro-2-methyl-1H-imidazole [ACD/IUPAC Name]
4,5-Dichloro-2-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
4,5-DICHLORO-2-METHYLIMIDAZOLE
MFCD00051639 [MDL number]
1H-Imidazole,2-methyl,4,5-dichloro

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

NSC222401 [DBID]
ZINC01756169 [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: 345.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 193.4±7.9 °C
Index of Refraction: 1.574
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.27
ACD/KOC (pH 5.5): 278.29
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 276.79
Polar Surface Area: 29 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 101.2±3.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000349  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  1809
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -4.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3655
   Biowin2 (Non-Linear Model)     :   0.0698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3167
   Biowin6 (MITI Non-Linear Model):   0.1230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3402
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 5.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  2.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.17
      Log Koc:  1.625 

 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 = 0.759 (BCF = 5.742)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      316.8  hours   (13.2 days)
    Half-Life from Model Lake :       3559  hours   (148.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.443           7.1          1000       
   Water     33.4            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 756 hr

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