ChemSpider 2D Image | 4-[3-(Adamantan-1-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]benzenesulfonamide | C18H22N4O2S2

4-[3-(Adamantan-1-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]benzenesulfonamide

  • Molecular FormulaC18H22N4O2S2
  • Average mass390.523 Da
  • Monoisotopic mass390.118408 Da
  • ChemSpider ID2415147

More details:

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

4-[3-(Adamantan-1-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]benzenesulfonamide
4-[3-(Adamantan-1-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[3-(Adamantan-1-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[3-(Adamantan-1-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(1,5-dihydro-5-thioxo-3-tricyclo[3.3.1.13,7]dec-1-yl-4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
benzenesulfonamide, 4-(3-mercapto-5-tricyclo[3.3.1.13,7]dec-1-yl-4H-1,2,4-triazol-4-yl)-
4-(3-Adamantan-1-yl-5-mercapto-[1,2,4]triazol-4-yl)-benzenesulfonamide
4-(5-adamantanyl-3-sulfanyl-1,2,4-triazol-4-yl)benzenesulfonamide
4-[3-(1-adamantyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
4-[3-sulfanyl-5-(tricyclo[3.3.1.13,7]dec-1-yl)-4H-1,2,4-triazol-4-yl]benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3930/0167255 [DBID]
BAS 12915080 [DBID]
ZINC04414348 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 619.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.4±34.3 °C
    Index of Refraction: 1.840
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 7.76
    ACD/KOC (pH 5.5): 71.65
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.23
    Polar Surface Area: 138 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 75.5±7.0 dyne/cm
    Molar Volume: 231.1±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-014  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  0.1598
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5878
   Biowin2 (Non-Linear Model)     :   0.1724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0698  (months      )
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0668
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0495
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 13.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  3.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6414 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 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    :  1.918E+004
      Log Koc:  4.283 

 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 = 3.214 (BCF = 1637)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.392E+006  hours   (2.663E+005 days)
    Half-Life from Model Lake : 6.973E+007  hours   (2.906E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0403          2.26         1000       
   Water     8.08            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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