ChemSpider 2D Image | 4-Methoxy-4-methyl-1,3-thiazinane-2-thione | C6H11NOS2

4-Methoxy-4-methyl-1,3-thiazinane-2-thione

  • Molecular FormulaC6H11NOS2
  • Average mass177.288 Da
  • Monoisotopic mass177.028198 Da
  • ChemSpider ID2978781

More details:






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

2H-1,3-Thiazine-2-thione, tetrahydro-4-methoxy-4-methyl- [ACD/Index Name]
4-Methoxy-4-methyl-1,3-thiazinan-2-thion [German] [ACD/IUPAC Name]
4-Methoxy-4-methyl-1,3-thiazinane-2-thione [ACD/IUPAC Name]
4-Méthoxy-4-méthyl-1,3-thiazinane-2-thione [French] [ACD/IUPAC Name]
138371-90-1 [RN]
4-Methoxy-4-methyl-[1,3]thiazinane-2-thione
MFCD03848907 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 240.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.4±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 48.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 95.42
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 95.40
Polar Surface Area: 79 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 143.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000822 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):  3836
       log Kow used: 1.37 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -3.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2506
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1546
 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):  0.11 Pa (0.000822 mm Hg)
  Log Koa (Koawin est  ): 4.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  1.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000988 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  1.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9873 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.355 (BCF = 2.265)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.14  hours   (3.423 days)
    Half-Life from Model Lake :       1008  hours   (41.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           3.25         1000       
   Water     44.3            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 590 hr




                    

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