ChemSpider 2D Image | (2r,4R,6S)-2,4,6-Trimethyl-1,3,5-dithiazinane | C6H13NS2

(2r,4R,6S)-2,4,6-Trimethyl-1,3,5-dithiazinane

  • Molecular FormulaC6H13NS2
  • Average mass163.304 Da
  • Monoisotopic mass163.048935 Da
  • ChemSpider ID10520692
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2r,4R,6S)-2,4,6-Trimethyl-1,3,5-dithiazinan [German] [ACD/IUPAC Name]
(2r,4R,6S)-2,4,6-Trimethyl-1,3,5-dithiazinane [ACD/IUPAC Name]
(2r,4R,6S)-2,4,6-Triméthyl-1,3,5-dithiazinane [French] [ACD/IUPAC Name]
4H-1,3,5-Dithiazine, dihydro-2,4,6-trimethyl-, (2β,4α,6α)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 260.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.4±21.8 °C
Index of Refraction: 1.502
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 25.87
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.23
ACD/KOC (pH 7.4): 191.85
Polar Surface Area: 63 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 161.4±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0244  (Modified Grain method)
    MP  (exp database):  46 deg C
    Subcooled liquid VP: 0.0379 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):  3.944e+004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7000 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70795 mg/L
    Wat Sol (Exper. database match) =  7000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -1.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8236
   Biowin2 (Non-Linear Model)     :   0.8581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8930
 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):  5.05 Pa (0.0379 mm Hg)
  Log Koa (Koawin est  ): 3.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-007 
       Octanol/air (Koa) model:  5.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  4.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 466.3867 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.512 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  396.8
      Log Koc:  2.599 

 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 = 0.411 (BCF = 2.577)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000322 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.628  hours
    Half-Life from Model Lake :      146.7  hours   (6.114 days)

 Removal In Wastewater Treatment:
    Total removal:              14.65  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               12.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.3             0.55         1000       
   Water     49              360          1000       
   Soil      50.6            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 175 hr




                    

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