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Search term: MF = 'C_{20}H_{19}ClN_{4}OS'
ChemSpider 2D Image | 2-{[5-(4-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanone | C20H19ClN4OS

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

  • Molecular FormulaC20H19ClN4OS
  • Average mass398.909 Da
  • Monoisotopic mass398.096802 Da
  • ChemSpider ID1100164

More details:

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

2-{[5-(4-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-{[5-(4-Chlorophényl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(4-Chlorphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-1-(1-pyrrolidinyl)- [ACD/Index Name]
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
2-[5-(4-Chloro-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
3-(4-chlorophenyl)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]thio}-4-phenyl-4H-1,2,4-triazole
5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl 2-oxo-2-(1-pyrrolidinyl)ethyl sulfide
557760-89-1 [RN]

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

ZINC01139428 [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: 624.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.7±34.3 °C
    Index of Refraction: 1.690
    Molar Refractivity: 111.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 991.13
    ACD/KOC (pH 5.5): 4855.45
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 991.14
    ACD/KOC (pH 7.4): 4855.48
    Polar Surface Area: 76 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 292.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  0.9698
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -15.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7135
   Biowin2 (Non-Linear Model)     :   0.4549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1395
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2288
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 19.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  1.48E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7780 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.916 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    :  3.92E+006
      Log Koc:  6.593 

 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 = 2.461 (BCF = 289.2)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+014  hours   (9.298E+012 days)
    Half-Life from Model Lake : 2.434E+015  hours   (1.014E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       4.62e-008       7.83         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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