ChemSpider 2D Image | 2-Chloro-1,2-thiazinane 1,1-dioxide | C4H8ClNO2S

2-Chloro-1,2-thiazinane 1,1-dioxide

  • Molecular FormulaC4H8ClNO2S
  • Average mass169.630 Da
  • Monoisotopic mass168.996429 Da
  • ChemSpider ID9587503

More details:






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

1,1-Dioxyde de 2-chloro-1,2-thiazinane [French] [ACD/IUPAC Name]
2-Chlor-1,2-thiazinan-1,1-dioxid [German] [ACD/IUPAC Name]
2-Chloro-1,2-thiazinane 1,1-dioxide [ACD/IUPAC Name]
2H-1,2-Thiazine, 2-chlorotetrahydro-, 1,1-dioxide [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 256.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 109.0±22.6 °C
Index of Refraction: 1.543
Molar Refractivity: 36.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.83
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.83
Polar Surface Area: 46 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 114.4±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    Subcooled liquid VP: 0.0263 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):  7.14e+004
       log Kow used: -0.07 (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 :   6.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.189E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -2.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.6457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2864
   Biowin6 (MITI Non-Linear Model):   0.1939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  3.51 Pa (0.0263 mm Hg)
  Log Koa (Koawin est  ): 2.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-007 
       Octanol/air (Koa) model:  7.38E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-005 
       Mackay model           :  6.84E-005 
       Octanol/air (Koa) model:  5.9E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4709 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.25
      Log Koc:  1.794 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.35  hours
    Half-Life from Model Lake :      243.9  hours   (10.16 days)

 Removal In Wastewater Treatment:
    Total removal:               5.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.98            11.4         1000       
   Water     49.8            360          1000       
   Soil      47.1            720          1000       
   Sediment  0.0918          3.24e+003    0          
     Persistence Time: 249 hr




                    

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