ChemSpider 2D Image | 4-(4-Chlorophenyl)-3-phenyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazole | C22H18ClN3S

4-(4-Chlorophenyl)-3-phenyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazole

  • Molecular FormulaC22H18ClN3S
  • Average mass391.916 Da
  • Monoisotopic mass391.091003 Da
  • ChemSpider ID1401458

More details:

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

4-(4-Chlorophenyl)-3-phenyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazole [ACD/IUPAC Name]
4-(4-Chlorophényl)-3-phényl-5-[(2-phényléthyl)sulfanyl]-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-3-phenyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 4-(4-chlorophenyl)-3-phenyl-5-[(2-phenylethyl)thio]- [ACD/Index Name]
4-(4-Chloro-phenyl)-3-phenethylsulfanyl-5-phenyl-4H-[1,2,4]triazole
4-(4-chlorophenyl)-3-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
4-(4-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl 2-phenylethyl sulfide
663210-83-1 [RN]
COAOFZWXKVSQAI-UHFFFAOYSA-N

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

AH-487/41730213 [DBID]
ZINC02128427 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.84
    ACD/LogD (pH 5.5): 6.30
    ACD/BCF (pH 5.5): 36065.80
    ACD/KOC (pH 5.5): 63613.64
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 36066.43
    ACD/KOC (pH 7.4): 63614.76
    Polar Surface Area: 56 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 316.6±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.005885
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.4021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0956  (months      )
   Biowin4 (Primary Survey Model) :   3.0582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3389
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5616
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  3.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4310 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.016E+007
      Log Koc:  7.700 

 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 = 4.499 (BCF = 3.156e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+009  hours   (4.893E+007 days)
    Half-Life from Model Lake : 1.281E+010  hours   (5.338E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.000941        13.2         1000       
   Water     1.41            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

    Click to predict properties on the Chemicalize site


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