ChemSpider 2D Image | 160492 | C11H10N2S2

160492

  • Molecular FormulaC11H10N2S2
  • Average mass234.340 Da
  • Monoisotopic mass234.028534 Da
  • ChemSpider ID160492

More details:






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

1,3-Thiazino[6,5-b]indole, 4,9-dihydro-2-(methylthio)- [ACD/Index Name]
160492
2-(Methylsulfanyl)-4,9-dihydro[1,3]thiazino[6,5-b]indol [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4,9-dihydro[1,3]thiazino[6,5-b]indole [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4,9-dihydro[1,3]thiazino[6,5-b]indole [French] [ACD/IUPAC Name]
1,3-Thiazino[6,5-b]indole,4,9-dihydro-2-(methylthio)-
105748-58-1 [RN]
116139-52-7 [RN]
2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole
4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indole, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 448.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 225.0±31.5 °C
Index of Refraction: 1.769
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.51
ACD/KOC (pH 5.5): 1084.36
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.51
ACD/KOC (pH 7.4): 1162.16
Polar Surface Area: 79 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 161.7±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-006  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  68.05
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -10.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4022
   Biowin2 (Non-Linear Model)     :   0.0975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1012
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.0107 Pa (8.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  4.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8452 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4951
      Log Koc:  3.695 

 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 = 1.669 (BCF = 46.63)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.211E+008  hours   (2.171E+007 days)
    Half-Life from Model Lake : 5.685E+009  hours   (2.369E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.32e-005       1.85         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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