ChemSpider 2D Image | Isoconazole | C18H14Cl4N2O

Isoconazole

  • Molecular FormulaC18H14Cl4N2O
  • Average mass416.129 Da
  • Monoisotopic mass413.986023 Da
  • ChemSpider ID3629

More details:



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

1-[2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole
1-[2,4-Dichloro-b-[(2,6-dichlorobenzyl)oxy]phenethyl]imidazole
1-{2-[(2,6-Dichlorbenzyl)oxy]-2-(2,4-dichlorphenyl)ethyl}-1H-imidazol [German] [ACD/IUPAC Name]
1-{2-[(2,6-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole [ACD/IUPAC Name]
1-{2-[(2,6-Dichlorobenzyl)oxy]-2-(2,4-dichlorophényl)éthyl}-1H-imidazole [French] [ACD/IUPAC Name]
1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole
1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]- [ACD/Index Name]
246-051-4 [EINECS]
27523-40-6 [RN]
3505
More...

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

14J833G08Q [DBID]
5XWC1W689U [DBID]
AIDS009271 [DBID]
AIDS-009271 [DBID]
Prestwick_532 [DBID]
Prestwick0_000127 [DBID]
Prestwick1_000127 [DBID]
SPBio_002113 [DBID]
  • Miscellaneous

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 289.5±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 2106.41
ACD/KOC (pH 5.5): 3912.09
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 25610.54
ACD/KOC (pH 7.4): 47564.80
Polar Surface Area: 27 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 296.0±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.01114
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.700E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5763  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4418
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8374
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7387 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.264E+004
      Log Koc:  4.797 

 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 = 4.114 (BCF = 1.299e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.875E+005  hours   (2.031E+004 days)
    Half-Life from Model Lake : 5.318E+006  hours   (2.216E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.015           4.3          1000       
   Water     1.18            4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.1            3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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