ChemSpider 2D Image | N-{[4-(2-Chlorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(4-morpholinylsulfonyl)benzamide | C20H20ClN5O4S2

N-{[4-(2-Chlorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(4-morpholinylsulfonyl)benzamide

  • Molecular FormulaC20H20ClN5O4S2
  • Average mass493.987 Da
  • Monoisotopic mass493.064514 Da
  • ChemSpider ID3856948

More details:

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

Benzamide, N-[[4-(2-chlorophenyl)-4,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]-4-(4-morpholinylsulfonyl)- [ACD/Index Name]
N-{[4-(2-Chlorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(4-morpholinylsulfonyl)benzamide [ACD/IUPAC Name]
N-{[4-(2-Chlorophényl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]méthyl}-4-(4-morpholinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-{[4-(2-Chlorphenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(4-morpholinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
392247-53-9 [RN]
N-((4-(2-chlorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl)methyl)-4-(morpholinosulfonyl)benzamide
N-[[4-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
N-{[4-(2-chlorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)benzamide

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

EU-0004059 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.42
    ACD/KOC (pH 5.5): 24.70
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.32
    Polar Surface Area: 144 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 63.7±7.0 dyne/cm
    Molar Volume: 318.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  774.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-019  (Modified Grain method)
    Subcooled liquid VP: 1.61E-015 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):  1.138
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -16.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4029
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7838  (months      )
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3025
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1767
 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):  2.15E-013 Pa (1.61E-015 mm Hg)
  Log Koa (Koawin est  ): 20.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+007 
       Octanol/air (Koa) model:  4.7E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.1989 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 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 = 1.858 (BCF = 72.16)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.874E+015  hours   (2.031E+014 days)
    Half-Life from Model Lake : 5.317E+016  hours   (2.215E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00203         1.34         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.539           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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