ChemSpider 2D Image | Methyl (3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetate | C11H11NO3S

Methyl (3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetate

  • Molecular FormulaC11H11NO3S
  • Average mass237.275 Da
  • Monoisotopic mass237.045959 Da
  • ChemSpider ID2018387

More details:

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

(3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acétate de méthyle [French] [ACD/IUPAC Name]
4H-1,4-Benzothiazine-4-acetic acid, 2,3-dihydro-3-oxo-, methyl ester [ACD/Index Name]
702670-17-5 [RN]
Methyl (3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetate [ACD/IUPAC Name]
methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetate
Methyl-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetat [German] [ACD/IUPAC Name]
(2,3-Dihydro-3-oxo-4H-1,4-benzothiazin-4-yl)acetic acid methyl ester, 2,3-Dihydro-4-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzothiazine
(2,3-Dihydro-3-oxo-4H-1,4-benzothiazin-4-yl)acetic acid methyl ester; 2,3-Dihydro-4-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzothiazine
4-(Methoxycarbonylmethyl)-2H-1,4-benzothiazin-3(4H)-one
Methyl (2,3-dihydro-3-oxo-4H-1,4-benzothiazin-4-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00259740 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 452.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.6±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.73
ACD/KOC (pH 5.5): 177.44
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 177.44
Polar Surface Area: 72 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 180.9±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-005 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):  1.115e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7647.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -8.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.084
      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)    :   0.5790
   Biowin6 (MITI Non-Linear Model):   0.5434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1153
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.000298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4943 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.91
      Log Koc:  1.707 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+007  hours   (6.468E+005 days)
    Half-Life from Model Lake : 1.693E+008  hours   (7.056E+006 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       0.0014          17.7         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 588 hr

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