ChemSpider 2D Image | thiazine | C4H5NS

thiazine

  • Molecular FormulaC4H5NS
  • Average mass99.154 Da
  • Monoisotopic mass99.014267 Da
  • ChemSpider ID10609054

More details:






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

2H-1,2-Thiazin [German] [ACD/IUPAC Name]
2H-1,2-Thiazine [ACD/Index Name] [ACD/IUPAC Name]
2H-1,2-Thiazine [French] [ACD/Index Name] [ACD/IUPAC Name]
thiazine
11084-06-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 176.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 60.3±22.6 °C
Index of Refraction: 1.573
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 62.15
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 62.15
Polar Surface Area: 37 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 88.6±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.232e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3717e+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 :   6.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -2.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7003
   Biowin2 (Non-Linear Model)     :   0.8321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4419
   Biowin6 (MITI Non-Linear Model):   0.4446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 2.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  1.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2000 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 1.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.3
      Log Koc:  2.094 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       10.1  hours
    Half-Life from Model Lake :      193.6  hours   (8.068 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.796           2.77         1000       
   Water     50.1            360          1000       
   Soil      49              720          1000       
   Sediment  0.0931          3.24e+003    0          
     Persistence Time: 249 hr




                    

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