ChemSpider 2D Image | Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate | C11H11NO3S

Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

  • Molecular FormulaC11H11NO3S
  • Average mass237.275 Da
  • Monoisotopic mass237.045959 Da
  • ChemSpider ID3428624

More details:

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

204863-53-6 [RN]
2H-1,4-Benzothiazine-6-carboxylic acid, 3,4-dihydro-3-oxo-, ethyl ester [ACD/Index Name]
3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZINE-6-CARBOXYLATE
Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate [ACD/IUPAC Name]
Ethyl 3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylate
Ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-carboxylat [German] [ACD/IUPAC Name]
MFCD03450523 [MDL number]
[204863-53-6] [RN]
2H-1,4-BENZOTHIAZINE-6-CARBOXYLICACID, 3,4-DIHYDRO-3-OXO-, ETHYL ESTER
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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: 440.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.4±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.50
    ACD/KOC (pH 5.5): 373.20
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.50
    ACD/KOC (pH 7.4): 373.20
    Polar Surface Area: 81 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 182.7±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):  413.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.95E-006 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):  1692
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1308.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -10.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0189
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5708
   Biowin6 (MITI Non-Linear Model):   0.5134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0198
 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):  0.000527 Pa (3.95E-006 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2514 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.38
      Log Koc:  1.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.396 (BCF = 2.489)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+009  hours   (7.354E+007 days)
    Half-Life from Model Lake : 1.925E+010  hours   (8.022E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.37e-005       27.7         1000       
   Water     30.1            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 644 hr

    Click to predict properties on the Chemicalize site


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