ChemSpider 2D Image | 3-[Bis(methylsulfanyl)methylene]-1-methyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide | C12H13NO3S3

3-[Bis(methylsulfanyl)methylene]-1-methyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide

  • Molecular FormulaC12H13NO3S3
  • Average mass315.431 Da
  • Monoisotopic mass315.005768 Da
  • ChemSpider ID2097623

More details:

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

1H-2,1-Benzothiazin-4(3H)-one, 3-[bis(methylthio)methylene]-1-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 3-[bis(méthylsulfanyl)méthylène]-1-méthyl-1H-2,1-benzothiazin-4(3H)-one [French] [ACD/IUPAC Name]
3-[Bis(methylsulfanyl)methylen]-1-methyl-1H-2,1-benzothiazin-4(3H)-on-2,2-dioxid [German] [ACD/IUPAC Name]
3-[Bis(methylsulfanyl)methylene]-1-methyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide [ACD/IUPAC Name]
3-[bis(methylsulfanyl)methylene]-1-methyl-2λ6,1-benzothiazine-2,2,4(1H,3H)-trione

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

Maybridge3_003420 [DBID]
ZINC00095823 [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: 434.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.4±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.09
ACD/KOC (pH 5.5): 219.38
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.09
ACD/KOC (pH 7.4): 219.38
Polar Surface Area: 113 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 220.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-007 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):  27.31
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1210.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.877  (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)         :   0.6042
   Biowin2 (Non-Linear Model)     :   0.1275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1762
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6052 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.4
      Log Koc:  2.331 

 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 = 0.770 (BCF = 5.892)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+007  hours   (1.333E+006 days)
    Half-Life from Model Lake :  3.49E+008  hours   (1.454E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.001           4.41         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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