ChemSpider 2D Image | Bethoxazin | C11H9NO2S2

Bethoxazin

  • Molecular FormulaC11H9NO2S2
  • Average mass251.325 Da
  • Monoisotopic mass251.007462 Da
  • ChemSpider ID11677299

More details:

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

1,4,2-Oxathiazine, 3-benzo[b]thien-2-yl-5,6-dihydro-, 4-oxide [ACD/Index Name]
163269-30-5 [RN]
3-(1-Benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazin-4-oxid [ACD/IUPAC Name]
3-(1-Benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazin-4-oxid [German] [ACD/IUPAC Name]
3-(1-Benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide [ACD/IUPAC Name]
3-Benzo[b]thien-2-yl-5,6-dihydro-1,4,2-oxathiazine 4-Oxide
431-030-6 [EINECS]
4-Oxyde de 3-(1-benzothiophén-2-yl)-5,6-dihydro-1,4,2-oxathiazine [French] [ACD/IUPAC Name]
Bethoxazin [BSI] [ISO]
DYC6660ZZ3
More...

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

7763907 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Bethoxazin(Bethoguard) is a new broad spectrum industrial microbicide with applications in material and coating preservation. MedChem Express
      Bethoxazin(Bethoguard) is a new broad spectrum industrial microbicide with applications in material and coating preservation.; IC50 value:; Target: Microbicide; Bethoxazin potently inhibited the catalytic activity of yeast DNA topoisomerase II and the growth of yeast BY4742 cells at low micromolar concentrations. MedChem Express HY-17525
      Bethoxazin(Bethoguard) is a new broad spectrum industrial microbicide with applications in material and coating preservation.;IC50 value:;Target: MicrobicideBethoxazin potently inhibited the catalytic activity of yeast DNA topoisomerase II and the growth of yeast BY4742 cells at low micromolar concentrations. bethoxazin may exert its microbicidal action by reacting with sensitive endogenous sulfhydryl biomolecules of microbial cells. MedChem Express HY-17525
      Others MedChem Express HY-17525

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

Density: 1.6±0.1 g/cm3
Boiling Point: 452.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 227.4±26.5 °C
Index of Refraction: 1.779
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.77
ACD/KOC (pH 5.5): 432.24
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.77
ACD/KOC (pH 7.4): 432.24
Polar Surface Area: 86 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 75.6±7.0 dyne/cm
Molar Volume: 159.0±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 3.85E-006 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):  5514
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.096E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -10.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6279
   Biowin2 (Non-Linear Model)     :   0.3635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1189
 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):  0.000513 Pa (3.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00584 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2615 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7833
      Log Koc:  3.894 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.156E+008  hours   (2.149E+007 days)
    Half-Life from Model Lake : 5.625E+009  hours   (2.344E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.06e-005       1.9          1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


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