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

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

  • Molecular FormulaC8H7NS2
  • Average mass181.278 Da
  • Monoisotopic mass181.001984 Da
  • ChemSpider ID3186388

More details:

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

1,4-Dihydro-2H-3,1-benzothiazin-2-thion [German] [ACD/IUPAC Name]
1,4-Dihydro-2H-3,1-benzothiazine-2-thione [ACD/IUPAC Name]
1,4-Dihydro-2H-3,1-benzothiazine-2-thione [French] [ACD/IUPAC Name]
2H-3,1-Benzothiazine-2-thione, 1,4-dihydro- [ACD/Index Name]
493-64-1 [RN]
4H-3,1-benzothiazine-2-thiol
[493-64-1] [RN]
1,4-dihydro-3,1-benzothiazine-2-thione
1H-Benzo[d][1,3]thiazin-2(4h)-thione
2,4-dihydro-1H-3,1-benzothiazine-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC202927 [DBID]
ZINC04218331 [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: 301.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±28.7 °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: 1.67
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.47
ACD/KOC (pH 5.5): 401.61
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.45
ACD/KOC (pH 7.4): 401.37
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) =  1.86

 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):  1393
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8491.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1066
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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  ): 5.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  8.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  7.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9561 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 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 = 0.734 (BCF = 5.423)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      162.2  hours   (6.76 days)
    Half-Life from Model Lake :       1883  hours   (78.45 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.511           4.21         1000       
   Water     33.7            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 399 hr

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