ChemSpider 2D Image | Methyl 3-(isobutyryloxy)[1]benzothieno[3,2-b]furan-2-carboxylate | C16H14O5S

Methyl 3-(isobutyryloxy)[1]benzothieno[3,2-b]furan-2-carboxylate

  • Molecular FormulaC16H14O5S
  • Average mass318.344 Da
  • Monoisotopic mass318.056183 Da
  • ChemSpider ID2894275

More details:

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

[1]Benzothieno[3,2-b]furan-2-carboxylic acid, 3-(2-methyl-1-oxopropoxy)-, methyl ester [ACD/Index Name]
3-(Isobutyryloxy)[1]benzothiéno[3,2-b]furane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(isobutyryloxy)[1]benzothieno[3,2-b]furan-2-carboxylate [ACD/IUPAC Name]
Methyl-3-(isobutyryloxy)[1]benzothieno[3,2-b]furan-2-carboxylat [German] [ACD/IUPAC Name]
149725-15-5 [RN]
3-Isobutyryloxy-benzo[4,5]thieno[3,2-b]furan-2-carboxylic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL268367/
LY 806303
Methyl 3-(2-methyl-1-oxopropoxy)(1)benzothieno(3,2-b)furan-2-carboxylate
METHYL 3-(2-METHYL-1-OXOPROPOXY)(1)BENZOTHIENO[3,2-B]FURAN-2-CARBOXYLATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 427.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±27.3 °C
Index of Refraction: 1.630
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 669.48
ACD/KOC (pH 5.5): 3666.61
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 669.48
ACD/KOC (pH 7.4): 3666.61
Polar Surface Area: 94 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 238.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-007  (Modified Grain method)
    Subcooled liquid VP: 9.31E-006 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):  0.4636
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8464  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4360
   Biowin6 (MITI Non-Linear Model):   0.2086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3935
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1540 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3994
      Log Koc:  3.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.817E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.848  days   
  Kb Half-Life at pH 7:      28.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.190 (BCF = 154.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.011E+005  hours   (2.921E+004 days)
    Half-Life from Model Lake : 7.649E+006  hours   (3.187E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0276          15           1000       
   Water     16.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.2             3.24e+003    0          
     Persistence Time: 778 hr

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