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Search term: MF = 'C_{15}H_{22}O_{5}S'
ChemSpider 2D Image | Ethyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate | C15H22O5S

Ethyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate

  • Molecular FormulaC15H22O5S
  • Average mass314.397 Da
  • Monoisotopic mass314.118805 Da
  • ChemSpider ID9231289

More details:

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

6-{[(4-Méthylphényl)sulfonyl]oxy}hexanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate [ACD/IUPAC Name]
Ethyl-6-{[(4-methylphenyl)sulfonyl]oxy}hexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester [ACD/Index Name]
122822-50-8 [RN]
Ethyl 6-(tosyloxy)hexanoate
ETHYL 6-[(4-METHYLBENZENESULFONYL)OXY]HEXANOATE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.5±24.0 °C
    Index of Refraction: 1.504
    Molar Refractivity: 80.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.00
    ACD/KOC (pH 5.5): 960.28
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.00
    ACD/KOC (pH 7.4): 960.28
    Polar Surface Area: 78 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 272.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  11.17
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.703E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -6.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8267
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4918
   Biowin6 (MITI Non-Linear Model):   0.3273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3308
 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):  0.000587 Pa (4.4E-006 mm Hg)
  Log Koa (Koawin est  ): 9.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00511 
       Octanol/air (Koa) model:  0.00198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2854 E-12 cm3/molecule-sec
      Half-Life =     1.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5093
      Log Koc:  3.707 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.966 (BCF = 92.43)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+005  hours   (4955 days)
    Half-Life from Model Lake : 1.297E+006  hours   (5.406E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.071           31           1000       
   Water     12.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.8             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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