ChemSpider 2D Image | 1,3,5-Thiadiazinane-2-thione | C3H6N2S2

1,3,5-Thiadiazinane-2-thione

  • Molecular FormulaC3H6N2S2
  • Average mass134.223 Da
  • Monoisotopic mass133.997238 Da
  • ChemSpider ID2300606

More details:






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

1,3,5-Thiadiazinan-2-thion [German] [ACD/IUPAC Name]
1,3,5-Thiadiazinane-2-thione [ACD/IUPAC Name]
1,3,5-Thiadiazinane-2-thione [French] [ACD/IUPAC Name]
2H-1,3,5-Thiadiazine-2-thione, tetrahydro- [ACD/Index Name]
tetrahydro-2H-1,3,5-thiadiazine-2-thione
6995-80-8 [RN]
Tetrahydro-1,3,5-thiadiazin-2-thione
Tetrahydrothiadiazine-2-thione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 238.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.2±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 36.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.05
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.10
Polar Surface Area: 81 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 94.4±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  3.217e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -1.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9170
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3421
   Biowin6 (MITI Non-Linear Model):   0.3227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7733
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 2.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  3.3E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  2.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.2340 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.879 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.022
      Log Koc:  0.955 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00059 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.332  hours
    Half-Life from Model Lake :      122.6  hours   (5.107 days)

 Removal In Wastewater Treatment:
    Total removal:              21.93  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               20.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.85            0.929        1000       
   Water     66.8            360          1000       
   Soil      32.2            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 115 hr




                    

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