ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-{[4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C17H13Cl2N3OS

1-(4-Chlorophenyl)-2-{[4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC17H13Cl2N3OS
  • Average mass378.276 Da
  • Monoisotopic mass377.015625 Da
  • ChemSpider ID1076633

More details:

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

1-(4-Chlorophenyl)-2-{[4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-{[4-(4-chlorophényl)-5-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-2-{[4-(4-chlorphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(4-Chloro-phenyl)-2-[4-(4-chloro-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
1-(4-chlorophenyl)-2-{[4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}ethanone
663212-58-6 [RN]

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

ZINC01103043 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 583.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.6±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3864.77
    ACD/KOC (pH 5.5): 12860.24
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3865.00
    ACD/KOC (pH 7.4): 12861.03
    Polar Surface Area: 73 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 270.5±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  0.3176
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.930E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -12.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8527  (months      )
   Biowin4 (Primary Survey Model) :   2.8805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4696
 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):  5.99E-006 Pa (4.49E-008 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  3.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9393 E-12 cm3/molecule-sec
      Half-Life =     1.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.256E+005
      Log Koc:  5.513 

 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 = 2.173 (BCF = 148.9)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.693E+010  hours   (3.622E+009 days)
    Half-Life from Model Lake : 9.483E+011  hours   (3.951E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       1.52e-006       32.3         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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