ChemSpider 2D Image | Benzisothiazolone | C7H5NOS

Benzisothiazolone

  • Molecular FormulaC7H5NOS
  • Average mass151.186 Da
  • Monoisotopic mass151.009186 Da
  • ChemSpider ID16567

More details:






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

1,2-Benzisothiazol-3(2H)-one [ACD/Index Name]
1,2-Benzisothiazol-3-ol [ACD/Index Name]
1,2-Benzothiazol-3(2H)-on [German] [ACD/IUPAC Name]
1,2-Benzothiazol-3(2H)-one [ACD/IUPAC Name]
1,2-Benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzothiazol-3-ol [German] [ACD/IUPAC Name]
1,2-Benzothiazol-3-ol [ACD/IUPAC Name]
1,2-Benzothiazol-3-ol [French] [ACD/IUPAC Name]
220-120-9 [EINECS]
2634-33-5 [RN]
More...

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

561487_ALDRICH [DBID]
Caswell No. 079A [DBID]
Caswell No. 513A [DBID]
CCRIS 4693 [DBID]
CCRIS 6369 [DBID]
EPA Pesticide Chemical Code 098901 [DBID]
ZINC02035984 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy [NC-29961]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29961]
      22-38-41-43-50 Alfa Aesar H60492
      24-26-37/39-61 Alfa Aesar H60492
      36/37/38 Novochemy [NC-29961]
      9 Alfa Aesar H60492
      Danger Alfa Aesar H60492
      Danger Biosynth W-107178
      GHS05; GHS07; GHS09 Biosynth W-107178
      GHS07; GHS09 Novochemy [NC-29961]
      H302; H315; H317; H318; H400 Biosynth W-107178
      H304; H403 Novochemy [NC-29961]
      H318-H400-H302-H317-H315 Alfa Aesar H60492
      IRRITANT Matrix Scientific 060036
      P261-P280-P305+P351+P338-P310-P362-P501a Alfa Aesar H60492
      P273; P280; P305+P351+P338 Biosynth W-107178
      P309+P311; P211; P242 Novochemy [NC-29961]
      R22 Novochemy [NC-29961]
      Warning Novochemy [NC-29961]
      Xn,N Abblis Chemicals AB1001358
    • Chemical Class:

      An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. ChEBI CHEBI:167099
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.96
ACD/KOC (pH 5.5): 139.61
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 139.38
Polar Surface Area: 54 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 110.5±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  2.143e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22204 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -6.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.7031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.2045
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 7.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  3.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9594 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.9
      Log Koc:  2.017 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+005  hours   (4335 days)
    Half-Life from Model Lake : 1.135E+006  hours   (4.729E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.147           15.1         1000       
   Water     37.6            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 562 hr




                    

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