ChemSpider 2D Image | (4R,6R)-4-Methoxy-6-methyl-1,3-thiazinane-2-thione | C6H11NOS2

(4R,6R)-4-Methoxy-6-methyl-1,3-thiazinane-2-thione

  • Molecular FormulaC6H11NOS2
  • Average mass177.288 Da
  • Monoisotopic mass177.028198 Da
  • ChemSpider ID5613947

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,6R)-4-Methoxy-6-methyl-1,3-thiazinan-2-thion [German] [ACD/IUPAC Name]
(4R,6R)-4-Methoxy-6-methyl-1,3-thiazinane-2-thione [ACD/IUPAC Name]
(4R,6R)-4-Méthoxy-6-méthyl-1,3-thiazinane-2-thione [French] [ACD/IUPAC Name]
2H-1,3-Thiazine-2-thione, tetrahydro-4-methoxy-6-methyl-, (4R,6R)- [ACD/Index Name]
138352-09-7 [RN]

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

ZINC04555290 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 247.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 103.3±30.1 °C
Index of Refraction: 1.585
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: 1.27
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.41
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.40
Polar Surface Area: 79 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 144.0±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    Subcooled liquid VP: 0.000692 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):  1.646e+004
       log Kow used: 0.63 (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]:  1.899E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -3.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3953
   Biowin2 (Non-Linear Model)     :   0.1269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3786
 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):  0.0923 Pa (0.000692 mm Hg)
  Log Koa (Koawin est  ): 4.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  2.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  2.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0914 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (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:               2.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.199           1.16         1000       
   Water     46.9            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 324 hr

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