ChemSpider 2D Image | Sulconazole | C18H15Cl3N2S

Sulconazole

  • Molecular FormulaC18H15Cl3N2S
  • Average mass397.749 Da
  • Monoisotopic mass396.002167 Da
  • ChemSpider ID5127

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(±)-1-[2,4-Dichloro-b-[(p-chlorobenzyl)thio]phenethyl]imidazole
1-[2-[[(4-Chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
1-{2-[(4-Chlorbenzyl)sulfanyl]-2-(2,4-dichlorphenyl)ethyl}-1H-imidazol [German] [ACD/IUPAC Name]
1-{2-[(4-Chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole [ACD/IUPAC Name]
1-{2-[(4-Chlorobenzyl)sulfanyl]-2-(2,4-dichlorophényl)éthyl}-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]- [ACD/Index Name]
4332
5D9HAA5Q5S
61318-90-9 [RN]
Exelderm [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RS 44872 [DBID]
AIDS045580 [DBID]
AIDS-045580 [DBID]
C08076 [DBID]
DivK1c_000220 [DBID]
KBio1_000220 [DBID]
KBio2_001896 [DBID]
KBio2_004464 [DBID]
KBio2_007032 [DBID]
KBio3_002453 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of imidazoles that is 1-ethyl-1<element>H</element>-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. ChEBI CHEBI:77776

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 1909.54
ACD/KOC (pH 5.5): 3858.93
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 19612.76
ACD/KOC (pH 7.4): 39634.77
Polar Surface Area: 43 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 294.7±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.009634
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -6.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0109
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7004  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3865
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2733
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  5.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5786 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.821E+005
      Log Koc:  5.834 

 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 = 4.274 (BCF = 1.878e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.879E+005  hours   (1.616E+004 days)
    Half-Life from Model Lake : 4.232E+006  hours   (1.763E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0136          3.8          1000       
   Water     1.02            4.32e+003    1000       
   Soil      45.4            8.64e+003    1000       
   Sediment  53.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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