ChemSpider 2D Image | 5,6-Dihydrobenzo[d]thiazol-7(4H)-one | C7H7NOS


  • Molecular FormulaC7H7NOS
  • Average mass153.202 Da
  • Monoisotopic mass153.024841 Da
  • ChemSpider ID16321642

More details:

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

5,6-Dihydro-1,3-benzothiazol-7(4H)-on [German] [ACD/IUPAC Name]
5,6-Dihydro-1,3-benzothiazol-7(4H)-one [ACD/IUPAC Name]
5,6-Dihydro-1,3-benzothiazol-7(4H)-one [French] [ACD/IUPAC Name]
7(4H)-Benzothiazolone, 5,6-dihydro- [ACD/Index Name]
935850-03-6 [RN]
[935850-03-6] [RN]
17583-10-7 [RN]

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


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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 298.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.8±3.0 kJ/mol
    Flash Point: 134.2±18.7 °C
    Index of Refraction: 1.603
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.05
    ACD/KOC (pH 5.5): 110.90
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.05
    ACD/KOC (pH 7.4): 110.90
    Polar Surface Area: 58 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 115.5±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) =  1.60
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  270.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  76.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00302  (Modified Grain method)
        Subcooled liquid VP: 0.00928 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):  3162
           log Kow used: 1.60 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  19001 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.51E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.925E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.60  (KowWin est)
      Log Kaw used:  -6.734  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.334
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7361
       Biowin2 (Non-Linear Model)     :   0.7226
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7633  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5360  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3661
       Biowin6 (MITI Non-Linear Model):   0.3555
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0131
     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):  1.24 Pa (0.00928 mm Hg)
      Log Koa (Koawin est  ): 8.334
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.42E-006 
           Octanol/air (Koa) model:  5.3E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.76E-005 
           Mackay model           :  0.000194 
           Octanol/air (Koa) model:  0.00422 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.0457 E-12 cm3/molecule-sec
          Half-Life =     1.329 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.953 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  93.11
          Log Koc:  1.969 
     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 = -0.308 (BCF = 0.4917)
           log Kow used: 1.60 (estimated)
     Volatilization from Water:
        Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.607E+005  hours   (6695 days)
        Half-Life from Model Lake : 1.753E+006  hours   (7.304E+004 days)
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       0.0896          31.9         1000       
       Water     28.1            360          1000       
       Soil      71.7            720          1000       
       Sediment  0.0707          3.24e+003    0          
         Persistence Time: 649 hr

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