ChemSpider 2D Image | Econazole | C18H15Cl3N2O

Econazole

  • Molecular FormulaC18H15Cl3N2O
  • Average mass381.684 Da
  • Monoisotopic mass380.024994 Da
  • ChemSpider ID3086

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

1-[2,4-Dichloro-b-[(p-chlorobenzyl)oxy]phenethyl]imidazole
1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
1-{2-[(4-Chlorbenzyl)oxy]-2-(2,4-dichlorphenyl)ethyl}-1H-imidazol [German] [ACD/IUPAC Name]
1-{2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole [ACD/IUPAC Name]
1-{2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophényl)éthyl}-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-
1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]- [ACD/Index Name]
27220-47-9 [RN]
Econazole [Wiki]
Econazolum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 14827 [DBID]
SQ 13050 [DBID]
AIDS009196 [DBID]
AIDS-009196 [DBID]
C08068 [DBID]
CHEBI:4754 [DBID]
DivK1c_000113 [DBID]
KBio1_000113 [DBID]
KBio2_001703 [DBID]
KBio2_004271 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 840.96
ACD/KOC (pH 5.5): 1988.67
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 10818.39
ACD/KOC (pH 7.4): 25582.91
Polar Surface Area: 27 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 286.7±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-010  (Modified Grain method)
    Subcooled liquid VP: 5.64E-008 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):  0.06464
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.480
      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)    :  -0.3373
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5305
 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):  7.52E-006 Pa (5.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  0.741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2343 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.712E+004
      Log Koc:  4.570 

 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 = 3.617 (BCF = 4144)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.466E+005  hours   (1.444E+004 days)
    Half-Life from Model Lake : 3.782E+006  hours   (1.576E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0166          4.26         1000       
   Water     2.23            4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  37.7            3.89e+004    0          
     Persistence Time: 8.55e+003 hr




                    

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