ChemSpider 2D Image | Ethyl 4-(3-oxo-1,2-benzothiazol-2(3H)-yl)benzoate | C16H13NO3S

Ethyl 4-(3-oxo-1,2-benzothiazol-2(3H)-yl)benzoate

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID1842178

More details:

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

4-(3-Oxo-1,2-benzothiazol-2(3H)-yl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-oxo-1,2-benzothiazol-2(3H)-yl)benzoate [ACD/IUPAC Name]
Ethyl-4-(3-oxo-1,2-benzothiazol-2(3H)-yl)benzoat [German] [ACD/IUPAC Name]
4-(3-keto-1,2-benzothiazol-2-yl)benzoic acid ethyl ester
78471-81-5 [RN]
benzoic acid, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl), ethyl ester
ethyl 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)benzoate
ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
ethyl 4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.6±29.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.83
    ACD/KOC (pH 5.5): 1641.48
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.83
    ACD/KOC (pH 7.4): 1641.48
    Polar Surface Area: 72 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 224.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-007 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):  21.34
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2809
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1909
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.0342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1349 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  578.7
      Log Koc:  2.762 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.792 (BCF = 61.94)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.321E+006  hours   (1.384E+005 days)
    Half-Life from Model Lake : 3.623E+007  hours   (1.51E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00802         15           1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.48            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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