ChemSpider 2D Image | 5-Methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole | C12H10N2OS2

5-Methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole

  • Molecular FormulaC12H10N2OS2
  • Average mass262.351 Da
  • Monoisotopic mass262.023468 Da
  • ChemSpider ID8508391

More details:

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

1,3-Thiazino[6,5-b]indole, 5-methoxy-2-(methylthio)- [ACD/Index Name]
154933-74-1 [RN]
5-Methoxy-2-(methylsulfanyl)[1,3]thiazino[6,5-b]indol [German] [ACD/IUPAC Name]
5-Methoxy-2-(methylsulfanyl)[1,3]thiazino[6,5-b]indole [ACD/IUPAC Name]
5-Méthoxy-2-(méthylsulfanyl)[1,3]thiazino[6,5-b]indole [French] [ACD/IUPAC Name]
5-Methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole
5-methoxy-2-(methylsulfanyl)-[1,3]thiazino[6,5-b]indole
Dehydro-4-methoxycyclobrassinin

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 488.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 249.2±31.5 °C
Index of Refraction: 1.726
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.21
ACD/KOC (pH 5.5): 1252.03
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.21
ACD/KOC (pH 7.4): 1252.03
Polar Surface Area: 85 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 183.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.94E-005 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):  9.943
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7546
   Biowin2 (Non-Linear Model)     :   0.8223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4951
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 12.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1572 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+004
      Log Koc:  4.410 

 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 = 2.282 (BCF = 191.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.483E+006  hours   (3.951E+005 days)
    Half-Life from Model Lake : 1.035E+008  hours   (4.311E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000761        2.86         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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