ChemSpider 2D Image | 2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone | C23H18ClN3OS

2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

  • Molecular FormulaC23H18ClN3OS
  • Average mass419.927 Da
  • Monoisotopic mass419.085907 Da
  • ChemSpider ID1384064

More details:

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

2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone [ACD/IUPAC Name]
2-[(5-Benzyl-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophényl)éthanone [French] [ACD/IUPAC Name]
2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-chlorophenyl)-2-[[4-phenyl-5-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
663214-31-1 [RN]
AC1LWGF6
AGN-PC-0K8UF1
AKOS000409889
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41737100 [DBID]
ZINC02093431 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 648.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.9±34.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10846.09
    ACD/KOC (pH 5.5): 26917.11
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10846.86
    ACD/KOC (pH 7.4): 26919.03
    Polar Surface Area: 73 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 329.9±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-012  (Modified Grain method)
    Subcooled liquid VP: 9.62E-010 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):  0.02167
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.2231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0113  (months      )
   Biowin4 (Primary Survey Model) :   2.9956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3045
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9535
 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):  1.28E-007 Pa (9.62E-010 mm Hg)
  Log Koa (Koawin est  ): 19.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  3.28E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9807 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.47E+006
      Log Koc:  6.928 

 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 = 2.992 (BCF = 981.2)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.449E+011  hours   (3.52E+010 days)
    Half-Life from Model Lake : 9.217E+012  hours   (3.841E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       5.66e-006       16.1         1000       
   Water     2.68            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  45.1            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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