ChemSpider 2D Image | benzenesulfonamide, N-[1,1-dimethyl-2-(4H-1,2,4-triazol-3-ylthio)ethyl]-4-methyl- | C13H18N4O2S2

benzenesulfonamide, N-[1,1-dimethyl-2-(4H-1,2,4-triazol-3-ylthio)ethyl]-4-methyl-

  • Molecular FormulaC13H18N4O2S2
  • Average mass326.438 Da
  • Monoisotopic mass326.087128 Da
  • ChemSpider ID1606823

More details:

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

4-Methyl-N-[2-methyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)-2-propanyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[2-méthyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)-2-propanyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[2-methyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)-2-propanyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-[2-methyl-1-(4H-1,2,4-triazol-3-ylsulfanyl)propan-2-yl]benzenesulfonamide
Benzenesulfonamide, N-[1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylthio)ethyl]-4-methyl- [ACD/Index Name]
benzenesulfonamide, N-[1,1-dimethyl-2-(4H-1,2,4-triazol-3-ylthio)ethyl]-4-methyl-
N-[1,1-dimethyl-2-(4H-1,2,4-triazol-3-ylthio)ethyl]-4-methylbenzenesulfonamide

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

ZINC02708600 [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: 536.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.59
ACD/KOC (pH 5.5): 281.90
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.18
ACD/KOC (pH 7.4): 275.70
Polar Surface Area: 121 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 238.8±5.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  94.27
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4629
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1908  (months      )
   Biowin4 (Primary Survey Model) :   3.1548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0586
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4802
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 12.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  0.807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1643 E-12 cm3/molecule-sec
      Half-Life =     0.958 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.335E+004
      Log Koc:  4.802 

 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 = 1.066 (BCF = 11.65)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+008  hours   (3.04E+007 days)
    Half-Life from Model Lake : 7.958E+009  hours   (3.316E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000419        23           1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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