ChemSpider 2D Image | Methyl 4-[2-(4-methoxyphenoxy)acetoxy]-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide | C20H19NO8S

Methyl 4-[2-(4-methoxyphenoxy)acetoxy]-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide

  • Molecular FormulaC20H19NO8S
  • Average mass433.432 Da
  • Monoisotopic mass433.083130 Da
  • ChemSpider ID20315958

More details:

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

1,1-Dioxyde de 4-[2-(4-méthoxyphénoxy)acétoxy]-2-méthyl-2H-1,2-benzothiazine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-1,2-Benzothiazine-3-carboxylic acid, 4-[[2-(4-methoxyphenoxy)acetyl]oxy]-2-methyl-, methyl ester, 1,1-dioxide [ACD/Index Name]
Methyl 4-[2-(4-methoxyphenoxy)acetoxy]-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide [ACD/IUPAC Name]
Methyl-4-[2-(4-methoxyphenoxy)acetoxy]-2-methyl-2H-1,2-benzothiazin-3-carboxylat-1,1-dioxid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.6±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.76
ACD/KOC (pH 5.5): 1004.97
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.76
ACD/KOC (pH 7.4): 1004.97
Polar Surface Area: 117 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 298.1±5.0 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 6.83E-009 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):  56.84
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.107E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -10.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1534
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8346  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6170
   Biowin6 (MITI Non-Linear Model):   0.2688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5597
 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):  9.11E-007 Pa (6.83E-009 mm Hg)
  Log Koa (Koawin est  ): 12.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  0.488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1713 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1475
      Log Koc:  3.169 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.457E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.470  days   
  Kb Half-Life at pH 7:      14.700  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.673 (BCF = 4.71)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+009  hours   (6.845E+007 days)
    Half-Life from Model Lake : 1.792E+010  hours   (7.467E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00147         3.9          1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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