ChemSpider 2D Image | Butoconazole | C19H17Cl3N2S

Butoconazole

  • Molecular FormulaC19H17Cl3N2S
  • Average mass411.776 Da
  • Monoisotopic mass410.017792 Da
  • ChemSpider ID43192

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

(±)-1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole
(±)-1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole
0Q771797PH
1-{4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole [ACD/IUPAC Name]
1-{4-(4-Chlorophényl)-2-[(2,6-dichlorophényl)sulfanyl]butyl}-1H-imidazole [French] [ACD/IUPAC Name]
1-{4-(4-Chlorphenyl)-2-[(2,6-dichlorphenyl)sulfanyl]butyl}-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]- [ACD/Index Name]
4496
64872-76-0 [RN]
Butoconazol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0U3014I7B2 [DBID]
AIDS017388 [DBID]
AIDS-017388 [DBID]
C08065 [DBID]
Prestwick0_000408 [DBID]
Prestwick1_000408 [DBID]
RS 35887 [DBID]
RS-35887 [DBID]
SPBio_002275 [DBID]
  • Miscellaneous
    • Safety:

      G01AF15 Wikidata Q2928948
    • Chemical Class:

      A member of the class of imidazoles that is 1<element>H</element>-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by <ital>Candida</ital> species, particularly <ital>Candida albicans</ital>. ChEBI CHEBI:3240
    • Therapeutical Effect:

      antifungal Microsource [01504140]
    • Drug Status:

      USP, INN, BAN Microsource [01504140]
    • Compound Source:

      synthetic; RS-35887 Microsource [01504140]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 296.7±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 3068.44
ACD/KOC (pH 5.5): 4838.12
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 43926.14
ACD/KOC (pH 7.4): 69260.04
Polar Surface Area: 43 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 310.8±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-011  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  0.00122
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0589
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6891  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4197
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5607
 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):  1.11E-006 Pa (8.32E-009 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3466 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+006
      Log Koc:  6.100 

 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 = 4.251 (BCF = 1.781e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.07E+004  hours   (3779 days)
    Half-Life from Model Lake : 9.896E+005  hours   (4.123E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0138          3.93         1000       
   Water     0.757           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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