ChemSpider 2D Image | 2-(4-Octylphenyl)ethyl methanesulfonate | C17H28O3S

2-(4-Octylphenyl)ethyl methanesulfonate

  • Molecular FormulaC17H28O3S
  • Average mass312.467 Da
  • Monoisotopic mass312.175903 Da
  • ChemSpider ID13821294

More details:

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

162358-06-7 [RN]
2-(4-Octylphenyl)ethyl methanesulfonate [ACD/IUPAC Name]
2-(4-Octylphenyl)ethyl-methansulfonat [German] [ACD/IUPAC Name]
Benzeneethanol, 4-octyl-, 1-methanesulfonate
Benzeneethanol, 4-octyl-, methanesulfonate [ACD/Index Name]
Méthanesulfonate de 2-(4-octylphényl)éthyle [French] [ACD/IUPAC Name]
2-(4-Octylphenyl)ethyl 1-Methanesulfonate
4-octylphenethyl Methane sulfonate
4-Octylphenethyl methanesulfonate
4-octylphenethyl methanesulfonate, Fingolimod Intermediate
More...

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

    Density: 1.0±0.0 g/cm3
    Boiling Point: 454.8±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±0.0 kJ/mol
    Flash Point: 228.8±0.0 °C
    Index of Refraction: 1.503
    Molar Refractivity: 88.2±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 15227.40
    ACD/KOC (pH 5.5): 34317.13
    ACD/LogD (pH 7.4): 5.81
    ACD/BCF (pH 7.4): 15227.40
    ACD/KOC (pH 7.4): 34317.13
    Polar Surface Area: 52 Å2
    Polarizability: 35.0±0.0 10-24cm3
    Surface Tension: 38.4±0.0 dyne/cm
    Molar Volume: 298.0±0.0 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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  0.1981
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.998E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -3.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8166
   Biowin2 (Non-Linear Model)     :   0.8277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0508
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0842
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 9.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.000587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.0449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5220 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+005
      Log Koc:  5.046 

 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 = 2.555 (BCF = 358.9)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      300.9  hours   (12.54 days)
    Half-Life from Model Lake :       3431  hours   (143 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           14.6         1000       
   Water     6.79            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  45.9            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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