ChemSpider 2D Image | 5-Chloro-2,3-dihydro-1,2-benzothiazole 1,1-dioxide | C7H6ClNO2S

5-Chloro-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

  • Molecular FormulaC7H6ClNO2S
  • Average mass203.646 Da
  • Monoisotopic mass202.980774 Da
  • ChemSpider ID144636

More details:

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

1,1-Dioxyde de 5-chloro-2,3-dihydro-1,2-benzothiazole [French] [ACD/IUPAC Name]
1,2-Benzisothiazole, 5-chloro-2,3-dihydro-, 1,1-dioxide [ACD/Index Name]
5-Chlor-2,3-dihydro-1,2-benzothiazol-1,1-dioxid [German] [ACD/IUPAC Name]
5-Chloro-2,3-dihydro-1,2-benzothiazole 1,1-dioxide [ACD/IUPAC Name]
1,2-BENZISOTHIAZOLE,5-CHLORO-2,3-DIHYDRO-, 1,1-DIOXIDE
1,2-Benzisothiazoline, 5-chloro-, 1,1-dioxide
2515-75-5 [RN]
5-Chloro-1,2-benzisothiazoline 1,1-dioxide
5-chloro-2,3-dihydro-1λ6,2-benzothiazole-1,1-dione
MFCD26395203

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

Density: 1.5±0.1 g/cm3
Boiling Point: 357.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 169.9±30.7 °C
Index of Refraction: 1.618
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 155.42
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.08
ACD/KOC (pH 7.4): 155.28
Polar Surface Area: 55 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 133.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000331 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):  2546
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1115.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -4.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0814
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1402
 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):  0.0441 Pa (0.000331 mm Hg)
  Log Koa (Koawin est  ): 6.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-005 
       Octanol/air (Koa) model:  6.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00245 
       Mackay model           :  0.00541 
       Octanol/air (Koa) model:  5.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2879 E-12 cm3/molecule-sec
      Half-Life =     1.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.8
      Log Koc:  2.574 

 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 = 0.397 (BCF = 2.494)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3317  hours   (138.2 days)
    Half-Life from Model Lake :  3.63E+004  hours   (1513 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            40.8         1000       
   Water     39.6            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 794 hr

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