ChemSpider 2D Image | 2H-1,3,5-Thiadiazine-2-thione | C3H2N2S2

2H-1,3,5-Thiadiazine-2-thione

  • Molecular FormulaC3H2N2S2
  • Average mass130.191 Da
  • Monoisotopic mass129.965942 Da
  • ChemSpider ID10130281

More details:

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

2H-1,3,5-Thiadiazin-2-thion [German] [ACD/IUPAC Name]
2H-1,3,5-Thiadiazine-2-thione [ACD/Index Name] [ACD/IUPAC Name]
2H-1,3,5-Thiadiazine-2-thione [French] [ACD/IUPAC Name]
1,3,5-Thiadiazin-2-thion

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

Density: 1.5±0.1 g/cm3
Boiling Point: 213.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 83.0±22.6 °C
Index of Refraction: 1.769
Molar Refractivity: 35.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.30
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.30
Polar Surface Area: 82 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 84.4±7.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.0049 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):  4358
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -1.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3497
   Biowin6 (MITI Non-Linear Model):   0.1837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9150
 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):  0.653 Pa (0.0049 mm Hg)
  Log Koa (Koawin est  ): 3.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-006 
       Octanol/air (Koa) model:  6.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000166 
       Mackay model           :  0.000367 
       Octanol/air (Koa) model:  5.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7720 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.28
      Log Koc:  1.328 

 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 = 0.493 (BCF = 3.114)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000339 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.135  hours
    Half-Life from Model Lake :      129.9  hours   (5.411 days)

 Removal In Wastewater Treatment:
    Total removal:              15.20  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:               13.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.73            13.7         1000       
   Water     44.6            360          1000       
   Soil      49.5            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 190 hr

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