ChemSpider 2D Image | 2H-1,2-Benzothiazine-2-acetic acid, 3-carboxy-4-hydroxy-, diethyl ester, 1,1-dioxide | C15H17NO7S

2H-1,2-Benzothiazine-2-acetic acid, 3-carboxy-4-hydroxy-, diethyl ester, 1,1-dioxide

  • Molecular FormulaC15H17NO7S
  • Average mass355.363 Da
  • Monoisotopic mass355.072571 Da
  • ChemSpider ID20129994

More details:

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

1,1-Dioxyde de 2-(2-éthoxy-2-oxoéthyl)-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-1,2-Benzothiazine-2-acetic acid, 3-(ethoxycarbonyl)-4-hydroxy-, ethyl ester, 1,1-dioxide [ACD/Index Name]
2H-1,2-Benzothiazine-2-acetic acid, 3-carboxy-4-hydroxy-, diethyl ester, 1,1-dioxide
Ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide [ACD/IUPAC Name]
Ethyl-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-2H-1,2-benzothiazin-3-carboxylat-1,1-dioxid [German] [ACD/IUPAC Name]
20566-30-7 [RN]
Ethyl-3-ethoxycarbonyl-4-hydroxy-2H-1,2-benzothiazine-2-acetate 1,1-dioxide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.7±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 11.77
ACD/KOC (pH 5.5): 102.90
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 119 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 248.4±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.06E-010 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):  2145
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0855
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6855
   Biowin6 (MITI Non-Linear Model):   0.4928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8497
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E-007 Pa (8.06E-010 mm Hg)
  Log Koa (Koawin est  ): 11.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  0.0361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6480 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.329 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.31
      Log Koc:  1.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.761E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.925  days   
  Kb Half-Life at pH 7:     139.254  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+009  hours   (8.743E+007 days)
    Half-Life from Model Lake : 2.289E+010  hours   (9.538E+008 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       0.0167          5.21         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 580 hr

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