ChemSpider 2D Image | 2-(METHYLSULFANYL)-5,6-DIHYDRO-4H-1,3-THIAZINE | C5H9NS2

2-(METHYLSULFANYL)-5,6-DIHYDRO-4H-1,3-THIAZINE

  • Molecular FormulaC5H9NS2
  • Average mass147.262 Da
  • Monoisotopic mass147.017639 Da
  • ChemSpider ID2062254

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

2-(Methylsulfanyl)-5,6-dihydro-4H-1,3-thiazin [German] [ACD/IUPAC Name]
2-(METHYLSULFANYL)-5,6-DIHYDRO-4H-1,3-THIAZINE [ACD/IUPAC Name]
2-(Méthylsulfanyl)-5,6-dihydro-4H-1,3-thiazine [French] [ACD/IUPAC Name]
4H-1,3-Thiazine, 5,6-dihydro-2-(methylthio)- [ACD/Index Name]
[58842-19-6] [RN]
2-(Methylsulphanyl)-5,6-dihydro-4H-1,3-thiazine
2-(Methylthio)-5,6-dihydro-4H-1,3-thiazine
2-methylsulfanyl-5,6-dihydro-4H-1,3-thiazine
2-methylthio-4,5-dihydro-6H-1,3-thiazine
2-methylthio-5,6-dihydro-4h-1,3-thiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04284607 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 235.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 96.3±18.7 °C
Index of Refraction: 1.628
Molar Refractivity: 41.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 10.98
ACD/KOC (pH 5.5): 189.55
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.76
ACD/KOC (pH 7.4): 203.06
Polar Surface Area: 63 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 117.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0681  (Modified Grain method)
    Subcooled liquid VP: 0.0915 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):  205.2
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1238.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.430E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -4.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6774
   Biowin2 (Non-Linear Model)     :   0.7146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3337
   Biowin6 (MITI Non-Linear Model):   0.2697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  12.2 Pa (0.0915 mm Hg)
  Log Koa (Koawin est  ): 7.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-007 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-006 
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9835 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.626 (BCF = 42.28)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2201  hours   (91.7 days)
    Half-Life from Model Lake : 2.411E+004  hours   (1005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.88  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            16.1         1000       
   Water     23.6            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.41            3.24e+003    0          
     Persistence Time: 504 hr




                    

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