ChemSpider 2D Image | 1-[3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl]-azepane | C16H20N2O2S2

1-[3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl]-azepane

  • Molecular FormulaC16H20N2O2S2
  • Average mass336.472 Da
  • Monoisotopic mass336.096619 Da
  • ChemSpider ID820098

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

1-[3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl]-azepane
1-{[3-(2-Methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}azepan [German] [ACD/IUPAC Name]
1-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}azepane [ACD/IUPAC Name]
1-{[3-(2-Méthyl-1,3-thiazol-4-yl)phényl]sulfonyl}azépane [French] [ACD/IUPAC Name]
1H-azepine, hexahydro-1-[[3-(2-methyl-4-thiazolyl)phenyl]sulfonyl]- [ACD/Index Name]
{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}azaperhydroepine
4-[3-(azepan-1-ylsulfonyl)phenyl]-2-methyl-1,3-thiazole
846061-73-2 [RN]
AC1LJ20Y
AGN-PC-0JYCTL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551599 [DBID]
SMR000145524 [DBID]
ZINC00539800 [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: 520.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.5±30.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 90.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.23
    ACD/KOC (pH 5.5): 1404.37
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.37
    ACD/KOC (pH 7.4): 1405.47
    Polar Surface Area: 87 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 266.8±3.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  1.895
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6420
   Biowin2 (Non-Linear Model)     :   0.2329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0879
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7329
 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):  1.01E-005 Pa (7.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8619 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+005
      Log Koc:  5.096 

 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 = 2.542 (BCF = 348.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.393E+006  hours   (2.664E+005 days)
    Half-Life from Model Lake : 6.974E+007  hours   (2.906E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0182          8.32         1000       
   Water     11              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.22            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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