ChemSpider 2D Image | Ethyl 1-oxo-1H-isothiochromene-3-carboxylate | C12H10O3S

Ethyl 1-oxo-1H-isothiochromene-3-carboxylate

  • Molecular FormulaC12H10O3S
  • Average mass234.271 Da
  • Monoisotopic mass234.035065 Da
  • ChemSpider ID609996

More details:

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

1H-2-Benzothiopyran-3-carboxylic acid, 1-oxo-, ethyl ester [ACD/Index Name]
1-Oxo-1H-isothiochromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1-oxo-1H-isothiochromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-oxo-1H-isothiochromen-3-carboxylat [German] [ACD/IUPAC Name]
622352-31-2 [RN]
AC1LF9PD
AGN-PC-0JV4HN
CCG-25168
CHEMBL3127920
ethyl 1-oxobenzo[d]thiin-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42288220 [DBID]
IFLab1_005842 [DBID]
ZINC00079323 [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: 367.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 180.8±15.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.53
    ACD/KOC (pH 5.5): 717.33
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.53
    ACD/KOC (pH 7.4): 717.33
    Polar Surface Area: 69 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 177.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  212.2
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8217  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.3029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4991
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 8.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7478 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.694 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): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.6
      Log Koc:  2.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.224 (BCF = 16.73)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.401E+004  hours   (2667 days)
    Half-Life from Model Lake : 6.984E+005  hours   (2.91E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.165           4.72         1000       
   Water     21.7            360          1000       
   Soil      78              720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 608 hr

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