ChemSpider 2D Image | MFCD00221768 | C10H22O2S

MFCD00221768

  • Molecular FormulaC10H22O2S
  • Average mass206.346 Da
  • Monoisotopic mass206.134048 Da
  • ChemSpider ID133485

More details:

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

2-(Octylsulfinyl)ethanol [ACD/IUPAC Name]
2-(Octylsulfinyl)ethanol [German] [ACD/IUPAC Name]
2-(Octylsulfinyl)éthanol [French] [ACD/IUPAC Name]
2-HYDROXYETHYLOCTYLSULFOXIDE
7305-30-8 [RN]
Ethanol, 2-(octylsulfinyl)- [ACD/Index Name]
MFCD00221768
1-(octylsulfinyl)ethan-2-ol
2-(Octane-1-sulfinyl)-ethanol
2-[(R)-Octylsulfinyl]ethanol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3977/0169421 [DBID]
AI3-25026 [DBID]
BRN 1906498 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 367.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±6.0 kJ/mol
    Flash Point: 176.1±23.2 °C
    Index of Refraction: 1.498
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.83
    ACD/KOC (pH 5.5): 503.84
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.83
    ACD/KOC (pH 7.4): 503.84
    Polar Surface Area: 57 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 200.6±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-006  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  3532
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.691E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7046
   Biowin6 (MITI Non-Linear Model):   0.8112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8055
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.00596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4638 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.17
      Log Koc:  1.558 

 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 = 0.256 (BCF = 1.803)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.806E+007  hours   (2.002E+006 days)
    Half-Life from Model Lake : 5.243E+008  hours   (2.185E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000405        2.84         1000       
   Water     32.3            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 626 hr

    Click to predict properties on the Chemicalize site


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