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Search term: 175137-67-4 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 4,5-dichloro-1H-imidazole-1-acetate | C7H8Cl2N2O2

Ethyl 4,5-dichloro-1H-imidazole-1-acetate

  • Molecular FormulaC7H8Cl2N2O2
  • Average mass223.057 Da
  • Monoisotopic mass221.996277 Da
  • ChemSpider ID2058718

More details:

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

(4,5-Dichloro-1H-imidazol-1-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
175137-67-4 [RN]
1H-Imidazole-1-acetic acid, 4,5-dichloro-, ethyl ester [ACD/Index Name]
Ethyl (4,5-dichloro-1H-imidazol-1-yl)acetate [ACD/IUPAC Name]
ETHYL 2-(4,5-DICHLORO-1H-IMIDAZOL-1-YL)ACETATE
Ethyl 4,5-dichloro-1H-imidazole-1-acetate
Ethyl-(4,5-dichlor-1H-imidazol-1-yl)acetat [German] [ACD/IUPAC Name]
(4,5-Dichloro-1H-imidazol-1-yl)acetic acid ethyl ester, 4,5-Dichloro-1-(2-ethoxy-2-oxoethyl)-1H-imidazole
(4,5-Dichloro-1H-imidazol-1-yl)acetic acid ethyl ester; 4,5-Dichloro-1-(2-ethoxy-2-oxoethyl)-1H-imidazole
[175137-67-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00160919 [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: 365.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.5±25.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 50.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.65
    ACD/KOC (pH 5.5): 271.66
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.66
    ACD/KOC (pH 7.4): 271.72
    Polar Surface Area: 44 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 153.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000336 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):  750.3
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4507
   Biowin2 (Non-Linear Model)     :   0.4725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5121
   Biowin6 (MITI Non-Linear Model):   0.2875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  0.0448 Pa (0.000336 mm Hg)
  Log Koa (Koawin est  ): 7.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-005 
       Octanol/air (Koa) model:  3.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00533 
       Octanol/air (Koa) model:  0.000294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0201 E-12 cm3/molecule-sec
      Half-Life =     2.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.5
      Log Koc:  1.618 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.783 (BCF = 6.074)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6292  hours   (262.2 days)
    Half-Life from Model Lake : 6.877E+004  hours   (2865 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.799           51.1         1000       
   Water     27.8            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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