ChemSpider 2D Image | 2H-1,4-Benzothiazine-3-thiol | C8H7NS2

2H-1,4-Benzothiazine-3-thiol

  • Molecular FormulaC8H7NS2
  • Average mass181.278 Da
  • Monoisotopic mass181.001984 Da
  • ChemSpider ID676584

More details:

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

22191-30-6 [RN]
2H-1,4-Benzothiazin-3(4H)-thion [German] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-3(4H)-thione [ACD/Index Name] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-3(4H)-thione [French] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-3-thiol [ACD/Index Name] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-3-thiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2,4-DIHYDRO-1,4-BENZOTHIAZINE-3-THIONE
22303-26-0 [RN]
3,4-dihydro-2H-1,4-benzothiazine-3-thione
4H-1,4-benzothiazine-3-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/42169340 [DBID]
EU-0029991 [DBID]
ZINC00259702 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 290.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.7±28.2 °C
    Index of Refraction: 1.740
    Molar Refractivity: 52.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.45
    ACD/KOC (pH 5.5): 517.74
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.36
    ACD/KOC (pH 7.4): 516.64
    Polar Surface Area: 69 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 71.1±5.0 dyne/cm
    Molar Volume: 130.8±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  3258
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.712E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8714
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.2489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2335
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 7.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  4.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.000376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1595 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.48
      Log Koc:  1.596 

 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 = 0.402 (BCF = 2.521)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+004  hours   (954.8 days)
    Half-Life from Model Lake : 2.501E+005  hours   (1.042E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           7.3          1000       
   Water     38              900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 871 hr

    Click to predict properties on the Chemicalize site


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