ChemSpider 2D Image | Ethyl 2-[(4-ethoxyphenyl)sulfonyl]propanoate | C13H18O5S

Ethyl 2-[(4-ethoxyphenyl)sulfonyl]propanoate

  • Molecular FormulaC13H18O5S
  • Average mass286.344 Da
  • Monoisotopic mass286.087494 Da
  • ChemSpider ID9088394

More details:

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

2-[(4-Ethoxyphenyl)sulfonyl] propanoic acid ehtyl ester
2-[(4-Éthoxyphényl)sulfonyl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(4-ethoxyphenyl)sulfonyl]propanoate [ACD/IUPAC Name]
Ethyl-2-[(4-ethoxyphenyl)sulfonyl]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(4-ethoxyphenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
2-[(4-ETHOXYPHENYL)SULFONYL] PROPANOIC ACID ETHYL ESTER
2-[(4-Ethoxyphenyl)sulfonyl]propanoic acid ethyl ester
2-[(4-ETHOXYPHENYL)SULFONYL]PROPANOICACIDETHYLESTER
239797-09-2 [RN]
Ethyl 2-((4-ethoxyphenyl)sulfonyl)propanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±28.7 °C
Index of Refraction: 1.504
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.29
ACD/KOC (pH 5.5): 278.71
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.29
ACD/KOC (pH 7.4): 278.71
Polar Surface Area: 78 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 241.6±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  328.5
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  833.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -7.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4815
   Biowin6 (MITI Non-Linear Model):   0.3376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4516
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.0905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2908 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.9
      Log Koc:  2.425 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.789 (BCF = 6.155)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.411E+006  hours   (1.004E+005 days)
    Half-Life from Model Lake :  2.63E+007  hours   (1.096E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00418         14.8         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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