ChemSpider 2D Image | 5-Ethyl-1,3,5-dithiazinane | C5H11NS2

5-Ethyl-1,3,5-dithiazinane

  • Molecular FormulaC5H11NS2
  • Average mass149.277 Da
  • Monoisotopic mass149.033295 Da
  • ChemSpider ID2006816

More details:

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

4H-1,3,5-Dithiazine, 5-ethyldihydro- [ACD/Index Name]
5-Ethyl-1,3,5-dithiazinan [German] [ACD/IUPAC Name]
5-Ethyl-1,3,5-dithiazinane [ACD/IUPAC Name]
5-Éthyl-1,3,5-dithiazinane [French] [ACD/IUPAC Name]
34866-40-5 [RN]
5-ETHYL-1,3,5-DITHIAZINE
MFCD00143456

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 88.6±24.6 °C
Index of Refraction: 1.555
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 100.61
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.86
ACD/KOC (pH 7.4): 137.93
Polar Surface Area: 54 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 134.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Modified Grain method)
    Subcooled liquid VP: 0.166 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):  1.346e+005
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1787e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -1.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4712
   Biowin2 (Non-Linear Model)     :   0.2085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.1877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6524
 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):  22.1 Pa (0.166 mm Hg)
  Log Koa (Koawin est  ): 2.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  1.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  9.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.5828 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.461 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.6
      Log Koc:  2.342 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000401 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.031  hours
    Half-Life from Model Lake :      135.5  hours   (5.646 days)

 Removal In Wastewater Treatment:
    Total removal:              16.94  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               15.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.602           0.949        1000       
   Water     64.4            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 175 hr

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