ChemSpider 2D Image | 4-{2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-4H-imidazole | C18H15Cl3N2O

4-{2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-4H-imidazole

  • Molecular FormulaC18H15Cl3N2O
  • Average mass381.684 Da
  • Monoisotopic mass380.024994 Da
  • ChemSpider ID31109

More details:

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

4-{2-[(4-Chlorbenzyl)oxy]-2-(2,4-dichlorphenyl)ethyl}-4H-imidazol [German] [ACD/IUPAC Name]
4-{2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-4H-imidazole [ACD/IUPAC Name]
4-{2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophényl)éthyl}-4H-imidazole [French] [ACD/IUPAC Name]
4H-Imidazole, 4-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]- [ACD/Index Name]
4-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-4H-imidazole
4-{2-[(4-CHLOROPHENYL)METHOXY]-2-(2,4-DICHLOROPHENYL)ETHYL}-4H-IMIDAZOLE
68797-30-8 [RN]
68797-31-9 [RN]
Econazol [Spanish] [INN]
Econazole [USAN:BAN:INN] [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0964150 [DBID]
NSC 187789 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 245.9±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 1803.69
ACD/KOC (pH 5.5): 3935.56
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15284.15
ACD/KOC (pH 7.4): 33349.29
Polar Surface Area: 34 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 280.6±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.96E-007 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):  0.005506
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -6.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3288
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7272  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3246
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1259
 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):  7.95E-005 Pa (5.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1457 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.424E+005
      Log Koc:  5.535 

 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 = 4.582 (BCF = 3.819e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+005  hours   (6182 days)
    Half-Life from Model Lake : 1.619E+006  hours   (6.744E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0118          8.81         1000       
   Water     0.75            4.32e+003    1000       
   Soil      49.6            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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