ChemSpider 2D Image | 3-(4-Benzyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide | C19H22N4O2S2

3-(4-Benzyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide

  • Molecular FormulaC19H22N4O2S2
  • Average mass402.534 Da
  • Monoisotopic mass402.118408 Da
  • ChemSpider ID1753250

More details:

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

3-(4-Benzyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide
3-(4-Benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
3-(4-Benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-(4-Benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-[4,5-dihydro-4-(phenylmethyl)-5-thioxo-1H-1,2,4-triazol-3-yl]-N,N-diethyl- [ACD/Index Name]
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
554404-39-6 [RN]
MFCD03965269 [MDL number]

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

ZINC03228787 [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: 549.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.35
ACD/KOC (pH 5.5): 737.29
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 50.89
ACD/KOC (pH 7.4): 525.91
Polar Surface Area: 105 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 311.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.9E-011 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):  0.4515
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.528E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8942
   Biowin2 (Non-Linear Model)     :   0.8561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2408
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4870
 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):  2.53E-009 Pa (1.9E-011 mm Hg)
  Log Koa (Koawin est  ): 14.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  60.5 
   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 = 161.1566 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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    :  1.051E+005
      Log Koc:  5.022 

 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 = 2.740 (BCF = 550)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+008  hours   (1.67E+007 days)
    Half-Life from Model Lake : 4.374E+009  hours   (1.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0556          1.59         1000       
   Water     14.8            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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