ChemSpider 2D Image | 2-{2-[2-(Octylsulfanyl)ethoxy]ethoxy}ethanol | C14H30O3S

2-{2-[2-(Octylsulfanyl)ethoxy]ethoxy}ethanol

  • Molecular FormulaC14H30O3S
  • Average mass278.451 Da
  • Monoisotopic mass278.191559 Da
  • ChemSpider ID456979

More details:

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

2-{2-[2-(Octylsulfanyl)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Octylsulfanyl)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Octylsulfanyl)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[2-(octylthio)ethoxy]ethoxy]- [ACD/Index Name]
2-[2-(2-octylthioethoxy)ethoxy]ethan-1-ol
2-{2-[2-(OCTYLSULFANYL)ETHOXY]ETHOXY}ETHAN-1-OL
Triethylene glycol, thio, S-octyl

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 188.8±23.7 °C
Index of Refraction: 1.475
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 876.66
ACD/KOC (pH 5.5): 4447.13
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 876.66
ACD/KOC (pH 7.4): 4447.13
Polar Surface Area: 64 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 283.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  62.1
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-011  atm-m3/mole
   Group Method:   8.68E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1874
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6906
   Biowin6 (MITI Non-Linear Model):   0.7068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7324 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.67
      Log Koc:  1.315 

 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 = 1.482 (BCF = 30.37)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.126E+009  hours   (4.69E+007 days)
    Half-Life from Model Lake : 1.228E+010  hours   (5.116E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.27e-005       3.35         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 769 hr

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