ChemSpider 2D Image | KL9700000 | C10H22OS

KL9700000

  • Molecular FormulaC10H22OS
  • Average mass190.346 Da
  • Monoisotopic mass190.139130 Da
  • ChemSpider ID18012

More details:

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

2-(octylsulfanyl)ethan-1-ol
2-(Octylsulfanyl)ethanol [ACD/IUPAC Name]
2-(Octylsulfanyl)ethanol [German] [ACD/IUPAC Name]
2-(Octylsulfanyl)éthanol [French] [ACD/IUPAC Name]
2-(octylthio)ethanol
222-598-4 [EINECS]
2-Hydroxyethyl octyl sulfide
3547-33-9 [RN]
Ethanol, 2- (octylthio)-
Ethanol, 2-(octylthio)- [ACD/Index Name]
More...

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

1698968 [DBID]
3G5X52121W [DBID]
AI3-24828 [DBID]
BRN 1698968 [DBID]
Caswell No. 489B [DBID]
EPA Pesticide Chemical Code 046301 [DBID]
MGK 874 [DBID]
NSC 163967 [DBID]
NSC163967 [DBID]
R 874 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1509 (estimated with error: 89) NIST Spectra mainlib_291802, replib_72909
      1562 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 3547339; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.5±6.0 kJ/mol
Flash Point: 141.6±18.5 °C
Index of Refraction: 1.477
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.85
ACD/KOC (pH 5.5): 2471.51
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.85
ACD/KOC (pH 7.4): 2471.51
Polar Surface Area: 46 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 205.1±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) =  3.38
    Log Kow (Exper. database match) =  3.64
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000315  (Modified Grain method)
    MP  (exp database):  0 deg C
    BP  (exp database):  98 @ 0.1 mm Hg deg C
    VP  (exp database):  5.93E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.13
       log Kow used: 3.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-007  atm-m3/mole
   Group Method:   1.90E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (exp database)
  Log Kaw used:  -4.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9241
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9716  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7522
   Biowin6 (MITI Non-Linear Model):   0.8721
 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):  0.0791 Pa (0.000593 mm Hg)
  Log Koa (Koawin est  ): 8.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  9.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.00751 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1638 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.4
      Log Koc:  2.249 

 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 = 2.103 (BCF = 126.7)
       log Kow used: 3.64 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4253  hours   (177.2 days)
    Half-Life from Model Lake : 4.651E+004  hours   (1938 days)

 Removal In Wastewater Treatment:
    Total removal:              16.64  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.591           7.98         1000       
   Water     22.8            360          1000       
   Soil      75.3            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 509 hr

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