ChemSpider 2D Image | 3,4,7,8,10,10a-Hexahydro-2H,5H-[1,4]thiazino[4',3':1,2]pyrrolo[3,4-b][1,4]thiazin-5-one | C9H12N2OS2

3,4,7,8,10,10a-Hexahydro-2H,5H-[1,4]thiazino[4',3':1,2]pyrrolo[3,4-b][1,4]thiazin-5-one

  • Molecular FormulaC9H12N2OS2
  • Average mass228.334 Da
  • Monoisotopic mass228.039108 Da
  • ChemSpider ID4931036

More details:

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

2H,5H-[1,4]Thiazino[4',3':1,2]pyrrolo[3,4-b]-1,4-thiazin-5-one, 3,4,7,8,10,10a-hexahydro- [ACD/Index Name]
3,4,7,8,10,10a-Hexahydro-2H,5H-[1,4]thiazino[4',3':1,2]pyrrolo[3,4-b][1,4]thiazin-5-on [German] [ACD/IUPAC Name]
3,4,7,8,10,10a-Hexahydro-2H,5H-[1,4]thiazino[4',3':1,2]pyrrolo[3,4-b][1,4]thiazin-5-one [ACD/IUPAC Name]
3,4,7,8,10,10a-Hexahydro-2H,5H-[1,4]thiazino[4',3':1,2]pyrrolo[3,4-b][1,4]thiazin-5-one [French] [ACD/IUPAC Name]
Aminoethylcysteine ketimine decarboxylated dimer

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

Density: 1.5±0.1 g/cm3
Boiling Point: 502.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.9±30.1 °C
Index of Refraction: 1.715
Molar Refractivity: 60.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 104.33
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.64
ACD/KOC (pH 7.4): 104.47
Polar Surface Area: 83 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 154.5±5.0 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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1987
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.359E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0028
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3039
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1151
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.0380 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  937.8
      Log Koc:  2.972 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.453E+006  hours   (3.939E+005 days)
    Half-Life from Model Lake : 1.031E+008  hours   (4.297E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00138         1.66         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 973 hr

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