ChemSpider 2D Image | Methyl 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonate | C13H18O5S

Methyl 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonate

  • Molecular FormulaC13H18O5S
  • Average mass286.344 Da
  • Monoisotopic mass286.087494 Da
  • ChemSpider ID3133749

More details:

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

2-Éthoxy-3,3-diméthyl-2,3-dihydro-1-benzofurane-5-sulfonate de méthyle [French] [ACD/IUPAC Name]
5-Benzofuransulfonic acid, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, methyl ester [ACD/Index Name]
Methyl 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonate [ACD/IUPAC Name]
Methyl-2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonat [German] [ACD/IUPAC Name]
methyl 2-ethoxy-3,3-dimethyl-2,3-dihydrobenzo[b]furan-5-sulfonate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 191.7±27.9 °C
Index of Refraction: 1.546
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.24
ACD/KOC (pH 5.5): 454.62
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.24
ACD/KOC (pH 7.4): 454.62
Polar Surface Area: 70 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 224.7±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  761.5
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4663.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -5.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2674
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4861
 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):  0.00403 Pa (3.02E-005 mm Hg)
  Log Koa (Koawin est  ): 6.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000745 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0262 
       Mackay model           :  0.0563 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.7851 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.79
      Log Koc:  1.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.460 (BCF = 2.885)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+004  hours   (519.3 days)
    Half-Life from Model Lake : 1.361E+005  hours   (5671 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0661          0.956        1000       
   Water     40.6            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 698 hr

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