4-Ethylbenzenesulfonic acid C8H10O3S structure – Flashcards

Flashcard maker : Marta Browning

Molecular Formula C8H10O3S
Average mass 186.228 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 46.4±0.4 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 46.5±3.0 dyne/cm
Molar Volume 145.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Flash Point:

      113 °C Oxford University Chemical Safety Data (No longer updated) More details
      113 °C Biosynth W-100069
    • Experimental Gravity:

      1.229 g/mL Biosynth W-100069
      113 g/mL Biosynth W-100069
  • Miscellaneous
    • Stability:

      Combustible. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-100069
      GHS05 Biosynth W-100069
      H314 Biosynth W-100069
      P280; P305+P351+P338; P310 Biosynth W-100069
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1553 (estimated with error: 89) NIST Spectra mainlib_229954

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 46.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 145.0±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) = -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 343.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method)
 Subcooled liquid VP: 7.84E-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): 6.583e+004
 log Kow used: -0.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.69E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.243E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.13 (KowWin est)
 Log Kaw used: -6.821 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.691
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4898
 Biowin2 (Non-Linear Model) : 0.4783
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8550 (weeks )
 Biowin4 (Primary Survey Model) : 3.5321 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1578
 Biowin6 (MITI Non-Linear Model): 0.1422
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1238
 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): 0.00105 Pa (7.84E-006 mm Hg)
 Log Koa (Koawin est ): 6.691
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00287 
 Octanol/air (Koa) model: 1.21E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0939 
 Mackay model : 0.187 
 Octanol/air (Koa) model: 9.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2771 E-12 cm3/molecule-sec
 Half-Life = 4.697 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 56.365 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 36.95
 Log Koc: 1.568 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.13 (estimated)

 Volatilization from Water:
 Henry LC: 3.69E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.165E+005 hours (9022 days)
 Half-Life from Model Lake : 2.362E+006 hours (9.843E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0948 113 1000 
 Water 38.7 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 576 hr




 

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