ChemSpider 2D Image | 3,4-Dihydro-1,2,3-dithiazine | C3H5NS2

3,4-Dihydro-1,2,3-dithiazine

  • Molecular FormulaC3H5NS2
  • Average mass119.209 Da
  • Monoisotopic mass118.986336 Da
  • ChemSpider ID14858442

More details:

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

1,2,3-Dithiazine, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-1,2,3-dithiazin [German] [ACD/IUPAC Name]
3,4-Dihydro-1,2,3-dithiazine [ACD/IUPAC Name]
3,4-Dihydro-1,2,3-dithiazine [French] [ACD/IUPAC Name]
5-dithiazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 204.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 77.5±25.4 °C
Index of Refraction: 1.616
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 106.51
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.77
ACD/KOC (pH 7.4): 106.51
Polar Surface Area: 63 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 94.7±3.0 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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.202  (Modified Grain method)
    Subcooled liquid VP: 0.251 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):  3.489e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8967e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.081E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -2.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.7885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3896
   Biowin6 (MITI Non-Linear Model):   0.3493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5690
 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):  33.5 Pa (0.251 mm Hg)
  Log Koa (Koawin est  ): 3.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  3.54E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-006 
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  2.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.0862 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.548 Min
   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): 5.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.3
      Log Koc:  2.094 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.99  hours
    Half-Life from Model Lake :      222.3  hours   (9.262 days)

 Removal In Wastewater Treatment:
    Total removal:               4.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                3.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.24            0.854        1000       
   Water     49.2            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.0929          3.24e+003    0          
     Persistence Time: 257 hr

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