ChemSpider 2D Image | N-[1-(4,5-Dihydro-4-propyl-5-thioxo-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide | C13H18N4O2S2

N-[1-(4,5-Dihydro-4-propyl-5-thioxo-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

  • Molecular FormulaC13H18N4O2S2
  • Average mass326.438 Da
  • Monoisotopic mass326.087128 Da
  • ChemSpider ID3252537

More details:

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

370073-66-8 [RN]
Benzenesulfonamide, N-[1-(4,5-dihydro-4-propyl-5-thioxo-1H-1,2,4-triazol-3-yl)ethyl]- [ACD/Index Name]
N-[1-(4,5-Dihydro-4-propyl-5-thioxo-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
N-[1-(4-Propyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
N-[1-(4-Propyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-[1-(4-Propyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
AC1N1TM7
AGN-PC-0KBGLR
CHEMBL1470438
MLS001075305
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.7±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 87.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.26
    ACD/KOC (pH 5.5): 183.58
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 5.12
    ACD/KOC (pH 7.4): 91.66
    Polar Surface Area: 114 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 237.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  28.05
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -8.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9304
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0423
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2638
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7759 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3492
      Log Koc:  3.543 

 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 = 1.541 (BCF = 34.75)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+007  hours   (1.67E+006 days)
    Half-Life from Model Lake : 4.371E+008  hours   (1.821E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0421          1.57         1000       
   Water     17.1            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.32            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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