ChemSpider 2D Image | 2-(2-Thienyl)ethyl 4-methylbenzenesulfonate | C13H14O3S2

2-(2-Thienyl)ethyl 4-methylbenzenesulfonate

  • Molecular FormulaC13H14O3S2
  • Average mass282.379 Da
  • Monoisotopic mass282.038422 Da
  • ChemSpider ID2914547

More details:

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

2-(2-Thienyl)ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-(2-Thienyl)ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate
254-911-5 [EINECS]
2-Thiopheneethanol, 2-(4-methylbenzenesulfonate)
2-Thiopheneethanol, 4-methylbenzenesulfonate [ACD/Index Name]
40412-06-4 [RN]
4-Méthylbenzènesulfonate de 2-(2-thiényl)éthyle [French] [ACD/IUPAC Name]
MFCD05150366 [MDL number]
[40412-06-4] [RN]
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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: 433.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 215.8±25.4 °C
    Index of Refraction: 1.586
    Molar Refractivity: 74.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.17
    ACD/KOC (pH 5.5): 1427.23
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.17
    ACD/KOC (pH 7.4): 1427.23
    Polar Surface Area: 80 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 220.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-007  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  16.4
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.593E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -5.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.5382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2995
 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):  0.000817 Pa (6.13E-006 mm Hg)
  Log Koa (Koawin est  ): 9.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.000358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8579 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.924E+004
      Log Koc:  4.284 

 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 = 1.984 (BCF = 96.28)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+004  hours   (791.4 days)
    Half-Life from Model Lake : 2.074E+005  hours   (8640 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.193           9.56         1000       
   Water     14.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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