ChemSpider 2D Image | 4-Butyl-2,6-dimethyl-1,3,5-dithiazinane | C9H19NS2

4-Butyl-2,6-dimethyl-1,3,5-dithiazinane

  • Molecular FormulaC9H19NS2
  • Average mass205.384 Da
  • Monoisotopic mass205.095886 Da
  • ChemSpider ID461065

More details:

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

1,3,5-Dithiazine, perhydro-6-butyl-2,4-dimethyl
4-Butyl-2,6-dimethyl-1,3,5-dithiazinan [German] [ACD/IUPAC Name]
4-Butyl-2,6-dimethyl-1,3,5-dithiazinane [ACD/IUPAC Name]
4-Butyl-2,6-diméthyl-1,3,5-dithiazinane [French] [ACD/IUPAC Name]
4H-1,3,5-Dithiazine, 4-butyldihydro-2,6-dimethyl- [ACD/Index Name]
101517-79-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.8±22.3 °C
Index of Refraction: 1.492
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 23.34
ACD/KOC (pH 5.5): 183.27
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 173.10
ACD/KOC (pH 7.4): 1358.91
Polar Surface Area: 63 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 212.0±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000734  (Modified Grain method)
    Subcooled liquid VP: 0.0029 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):  1352
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2180.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -1.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9120
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3212
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6533
 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):  0.387 Pa (0.0029 mm Hg)
  Log Koa (Koawin est  ): 4.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  6.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00028 
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  5.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 502.7289 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.319 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00045 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 1.545 (BCF = 35.11)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000753 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.577  hours
    Half-Life from Model Lake :      148.3  hours   (6.178 days)

 Removal In Wastewater Treatment:
    Total removal:              27.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.26  percent
    Total to Air:               23.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           0.511        1000       
   Water     22.3            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.321           3.24e+003    0          
     Persistence Time: 317 hr

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