ChemSpider 2D Image | 3-(3-Chloro-1-benzothiophen-2-yl)-5-(cinnamylsulfanyl)-4-methyl-4H-1,2,4-triazole | C20H16ClN3S2

3-(3-Chloro-1-benzothiophen-2-yl)-5-(cinnamylsulfanyl)-4-methyl-4H-1,2,4-triazole

  • Molecular FormulaC20H16ClN3S2
  • Average mass397.944 Da
  • Monoisotopic mass397.047424 Da
  • ChemSpider ID2193298

More details:

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

3-(3-Chlor-1-benzothiophen-2-yl)-5-(cinnamylsulfanyl)-4-methyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-(3-Chloro-1-benzothiophen-2-yl)-5-(cinnamylsulfanyl)-4-methyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(3-Chloro-1-benzothiophén-2-yl)-5-(cinnamylsulfanyl)-4-méthyl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-(3-chlorobenzo[b]thien-2-yl)-4-methyl-5-[(3-phenyl-2-propen-1-yl)thio]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.4±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52292.75
ACD/KOC (pH 5.5): 82993.03
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52293.04
ACD/KOC (pH 7.4): 82993.48
Polar Surface Area: 84 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 298.1±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.004842
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.965E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.0542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1352  (months      )
   Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3294
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4075
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9008 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.5008 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.450 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.489E+007
      Log Koc:  7.396 

 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 = 4.542 (BCF = 3.483e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.911E+006  hours   (2.88E+005 days)
    Half-Life from Model Lake : 7.539E+007  hours   (3.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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          1.78         1000       
   Water     1.64            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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