ChemSpider 2D Image | Allyl 1-benzothiophene-3-carboxylate 1,1-dioxide | C12H10O4S

Allyl 1-benzothiophene-3-carboxylate 1,1-dioxide

  • Molecular FormulaC12H10O4S
  • Average mass250.270 Da
  • Monoisotopic mass250.029984 Da
  • ChemSpider ID1376804

More details:

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

1,1-Dioxyde de -1-benzothiophène-3-carboxylate d'allyle [French] [ACD/IUPAC Name]
Allyl 1-benzothiophene-3-carboxylate 1,1-dioxide [ACD/IUPAC Name]
Allyl-1-benzothiophen-3-carboxylat-1,1-dioxid [German] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-propen-1-yl ester, 1,1-dioxide [ACD/Index Name]
343348-12-9 [RN]
AC1LWTFE
AGN-PC-0K8Q69
allyl benzo[b]thiophene-3-carboxylate 1,1-dioxide
CHEMBL2153773
MCULE-8354728180
More...

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

AB-337/13036006 [DBID]
ZINC02077986 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 455.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.3±28.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 62.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.50
    ACD/KOC (pH 5.5): 187.37
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.50
    ACD/KOC (pH 7.4): 187.37
    Polar Surface Area: 69 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 182.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  2119
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1320.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4184
   Biowin6 (MITI Non-Linear Model):   0.2263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3581
 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):  0.0064 Pa (4.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  7.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.00579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6013 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.2
      Log Koc:  2.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.243 (BCF = 1.752)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.616E+005  hours   (2.757E+004 days)
    Half-Life from Model Lake : 7.218E+006  hours   (3.007E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0286          2.87         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 594 hr

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