ChemSpider 2D Image | 1-[(Z)-2-[2-(4-Chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)vinyl]-1H-imidazole | C19H15Cl3N2O2

1-[(Z)-2-[2-(4-Chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)vinyl]-1H-imidazole

  • Molecular FormulaC19H15Cl3N2O2
  • Average mass409.694 Da
  • Monoisotopic mass408.019897 Da
  • ChemSpider ID8426467

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(Z)-2-[2-(4-Chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)vinyl]-1H-imidazole [ACD/IUPAC Name]
1-[(Z)-2-[2-(4-Chlorophénoxy)éthoxy]-2-(2,4-dichlorophényl)vinyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[(Z)-2-[2-(4-Chlorphenoxy)ethoxy]-2-(2,4-dichlorphenyl)vinyl]-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-[(Z)-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethenyl]- [ACD/Index Name]
70161-09-0 [RN]
democonazole [INN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.4±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5902.87
ACD/KOC (pH 5.5): 17270.85
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6075.56
ACD/KOC (pH 7.4): 17776.10
Polar Surface Area: 36 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 309.3±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-011  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  0.04888
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11539 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 :   4.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -7.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1043
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4258
 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):  1.23E-006 Pa (9.22E-009 mm Hg)
  Log Koa (Koawin est  ): 13.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  4.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1713 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.872E+004
      Log Koc:  4.458 

 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 = 3.571 (BCF = 3722)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+006  hours   (1.071E+005 days)
    Half-Life from Model Lake : 2.804E+007  hours   (1.168E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00122         0.191        1000       
   Water     2.63            4.32e+003    1000       
   Soil      57.5            8.64e+003    1000       
   Sediment  39.9            3.89e+004    0          
     Persistence Time: 7.33e+003 hr

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