ChemSpider 2D Image | 4,5-Dimethyl-3,6-dihydro-2H-1,3-thiazine-2-thione | C6H9NS2

4,5-Dimethyl-3,6-dihydro-2H-1,3-thiazine-2-thione

  • Molecular FormulaC6H9NS2
  • Average mass159.272 Da
  • Monoisotopic mass159.017639 Da
  • ChemSpider ID679110

More details:

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

2H-1,3-Thiazine-2-thione, 3,6-dihydro-4,5-dimethyl- [ACD/Index Name]
4,5-Dimethyl-3,6-dihydro-2H-1,3-thiazin-2-thion [German] [ACD/IUPAC Name]
4,5-Dimethyl-3,6-dihydro-2H-1,3-thiazine-2-thione [ACD/IUPAC Name]
4,5-Diméthyl-3,6-dihydro-2H-1,3-thiazine-2-thione [French] [ACD/IUPAC Name]
4,5-Dimethyl-3,6-dihydro-[1,3]thiazine-2-thione

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

BAS 00415403 [DBID]
EU-0004613 [DBID]
MLS000070375 [DBID]
SMR000008867 [DBID]
ZINC00266977 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 234.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.5±25.4 °C
Index of Refraction: 1.630
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.92
ACD/KOC (pH 5.5): 179.82
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.92
ACD/KOC (pH 7.4): 179.80
Polar Surface Area: 69 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 129.4±5.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000194  (Modified Grain method)
    Subcooled liquid VP: 0.000997 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):  4562
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0982e+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 :   1.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.912E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -2.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2154
   Biowin6 (MITI Non-Linear Model):   0.2014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5569
 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):  0.133 Pa (0.000997 mm Hg)
  Log Koa (Koawin est  ): 3.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  1.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000814 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  9.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2572 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.8
      Log Koc:  1.631 

 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 = 0.364 (BCF = 2.31)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.497  hours
    Half-Life from Model Lake :      187.6  hours   (7.817 days)

 Removal In Wastewater Treatment:
    Total removal:               7.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                5.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           0.438        1000       
   Water     43.5            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0975          3.24e+003    0          
     Persistence Time: 244 hr

Click to predict properties on the Chemicalize site


Advertisement