ChemSpider 2D Image | (2,4,6-Trimethyl-1,3,5-dithiazinan-5-yl)acetonitrile | C8H14N2S2

(2,4,6-Trimethyl-1,3,5-dithiazinan-5-yl)acetonitrile

  • Molecular FormulaC8H14N2S2
  • Average mass202.340 Da
  • Monoisotopic mass202.059845 Da
  • ChemSpider ID192230

More details:

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

(2,4,6-Trimethyl-1,3,5-dithiazinan-5-yl)acetonitril [German] [ACD/IUPAC Name]
(2,4,6-Trimethyl-1,3,5-dithiazinan-5-yl)acetonitrile [ACD/IUPAC Name]
(2,4,6-Triméthyl-1,3,5-dithiazinan-5-yl)acétonitrile [French] [ACD/IUPAC Name]
4H-1,3,5-Dithiazine-5(6H)-acetonitrile, 2,4,6-trimethyl- [ACD/Index Name]
10126-00-8 [RN]
5413-10-5 [RN]

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

NSC6399 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.4±27.9 °C
Index of Refraction: 1.521
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.38
ACD/KOC (pH 5.5): 268.68
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.38
ACD/KOC (pH 7.4): 268.68
Polar Surface Area: 78 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 187.4±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000153  (Modified Grain method)
    Subcooled liquid VP: 0.000868 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):  2.324e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0991e+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 :   2.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -4.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.9280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1850
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3331
 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):  0.116 Pa (0.000868 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000935 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 405.0370 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.8
      Log Koc:  2.531 

 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 = 0.207 (BCF = 1.61)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2844  hours   (118.5 days)
    Half-Life from Model Lake : 3.114E+004  hours   (1298 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0535          0.634        1000       
   Water     47.2            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 614 hr

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