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ChemSpider 2D Image | Methyl (2Z)-(2-oxo-2H-1,4-benzothiazin-3(4H)-ylidene)acetate | C11H9NO3S

Methyl (2Z)-(2-oxo-2H-1,4-benzothiazin-3(4H)-ylidene)acetate

  • Molecular FormulaC11H9NO3S
  • Average mass235.259 Da
  • Monoisotopic mass235.030319 Da
  • ChemSpider ID4607177
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-(2-Oxo-2H-1,4-benzothiazin-3(4H)-ylidène)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-oxo-2H-1,4-benzothiazin-3(4H)-ylidene)-, methyl ester, (2Z)- [ACD/Index Name]
Methyl (2Z)-(2-oxo-2H-1,4-benzothiazin-3(4H)-ylidene)acetate [ACD/IUPAC Name]
Methyl-(2Z)-(2-oxo-2H-1,4-benzothiazin-3(4H)-yliden)acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]thiazin-3(4H)-ylidene)acetate
1257269-07-0 [RN]
c11h9no3s
methyl (2Z)-2-(2-oxo-4H-1,4-benzothiazin-3-ylidene)acetate

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

ZINC00062794 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 352.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.1±27.9 °C
Index of Refraction: 1.683
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.31
ACD/KOC (pH 5.5): 144.56
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.31
ACD/KOC (pH 7.4): 144.56
Polar Surface Area: 81 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 165.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  202
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5760
   Biowin2 (Non-Linear Model)     :   0.8630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1953
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.6 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6192 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.37
      Log Koc:  1.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.238 (BCF = 17.3)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.472E+006  hours   (3.53E+005 days)
    Half-Life from Model Lake : 9.242E+007  hours   (3.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000895        7.96         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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