ChemSpider 2D Image | omoconazole | C20H17Cl3N2O2

omoconazole

  • Molecular FormulaC20H17Cl3N2O2
  • Average mass423.720 Da
  • Monoisotopic mass422.035553 Da
  • ChemSpider ID2298546
  • Double-bond stereo - Double-bond stereo


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(Z)-1-[2,4-Dichloro-b-[2-(p-chlorophenoxy)ethoxy]-a-methylstyryl]imidazole
(Z)-1-[2-[2-(4-Chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)-1-methylethenyl]-1H-imidazole
1-[(1Z)-1-[2-(4-Chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)-1-propen-2-yl]-1H-imidazole [ACD/IUPAC Name]
1-[(1Z)-1-[2-(4-Chlorophénoxy)éthoxy]-1-(2,4-dichlorophényl)-1-propén-2-yl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[(1Z)-1-[2-(4-Chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]-1H-imidazole
1-[(1Z)-1-[2-(4-Chlorphenoxy)ethoxy]-1-(2,4-dichlorphenyl)-1-propen-2-yl]-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-[(Z)-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)-1-methylethenyl]- [ACD/Index Name]
4991
74512-12-2 [RN]
Fangorex
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CM 8282 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.7±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 110.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 14037.10
ACD/KOC (pH 5.5): 28793.81
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21067.76
ACD/KOC (pH 7.4): 43215.56
Polar Surface Area: 36 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 324.5±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-011  (Modified Grain method)
    Subcooled liquid VP: 5.62E-009 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):  0.01362
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056955 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2169
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5762  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1518
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4319
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3373 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   819.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.847E+004
      Log Koc:  4.685 

 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 = 3.992 (BCF = 9823)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+006  hours   (6.946E+004 days)
    Half-Life from Model Lake : 1.819E+007  hours   (7.577E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000173        0.0327       1000       
   Water     1.46            4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  52.6            3.89e+004    0          
     Persistence Time: 9.05e+003 hr




                    

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