ChemSpider 2D Image | (S)-tioconazole | C16H13Cl3N2OS

(S)-tioconazole

  • Molecular FormulaC16H13Cl3N2OS
  • Average mass387.711 Da
  • Monoisotopic mass385.981415 Da
  • ChemSpider ID21240436

More details:

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

(S)-tioconazole
1-[(2S)-2-[(2-Chlor-3-thienyl)methoxy]-2-(2,4-dichlorphenyl)ethyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[(2S)-2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole [ACD/IUPAC Name]
1-[(2S)-2-[(2-Chloro-3-thiényl)méthoxy]-2-(2,4-dichlorophényl)éthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[(2S)-2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]- [ACD/Index Name]
265-973-8 [EINECS]
65899-73-2 [RN]
Tioconazole [BAN] [INN] [JAN] [USAN] [Wiki]
UNII-S57Y5X1117
  • Miscellaneous

    • Chemical Class:

      A 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (<stereo>S</stereo>)-enantiomer of tioconazole. ChEBI CHEBI:77903
      A 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of tioconazole. ChEBI CHEBI:77903

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

Density: 1.4±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 277.0±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 98.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 467.65
ACD/KOC (pH 5.5): 1320.24
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 5837.38
ACD/KOC (pH 7.4): 16479.54
Polar Surface Area: 55 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 269.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  0.08454
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3317
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3716
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3397
 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):  5.39E-006 Pa (4.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4772 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+004
      Log Koc:  4.313 

 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 = 3.479 (BCF = 3013)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.44E+005  hours   (2.684E+004 days)
    Half-Life from Model Lake : 7.026E+006  hours   (2.928E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0161          3.92         1000       
   Water     2.67            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  32.1            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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