ChemSpider 2D Image | 4-imino-4H-3,1-benzothiazine-2-thiol | C8H6N2S2

4-imino-4H-3,1-benzothiazine-2-thiol

  • Molecular FormulaC8H6N2S2
  • Average mass194.277 Da
  • Monoisotopic mass193.997238 Da
  • ChemSpider ID10823537

More details:

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

2H-3,1-Benzothiazine-2-thione, 1,4-dihydro-4-imino- [ACD/Index Name]
4H-3,1-benzothiazine-2-thiol, 4-imino-
4-Imino-1,4-dihydro-2H-3,1-benzothiazin-2-thion [German] [ACD/IUPAC Name]
4-Imino-1,4-dihydro-2H-3,1-benzothiazine-2-thione [ACD/IUPAC Name]
4-Imino-1,4-dihydro-2H-3,1-benzothiazine-2-thione [French] [ACD/IUPAC Name]
4-imino-4H-3,1-benzothiazine-2-thiol
1,?4-?dihydro-?4-?imino-2H-?3,?1-?Benzothiazine-?2-?thione
4-imino-2,4-dihydro-1H-3,1-benzothiazine-2-thione
4-Imino-4H-benzo[d][1,3]thiazine-2-thiol
793716-07-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 333.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 155.2±23.2 °C
Index of Refraction: 1.786
Molar Refractivity: 54.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 128.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  150.3
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.418E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1671
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 9.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.073 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9124 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.548 (BCF = 35.32)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+005  hours   (6707 days)
    Half-Life from Model Lake : 1.756E+006  hours   (7.317E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0782          6.6          1000       
   Water     18.1            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.261           3.24e+003    0          
     Persistence Time: 712 hr

Click to predict properties on the Chemicalize site


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