ChemSpider 2D Image | MFCD01095901 | C16H34O2S

MFCD01095901

  • Molecular FormulaC16H34O2S
  • Average mass290.505 Da
  • Monoisotopic mass290.227936 Da
  • ChemSpider ID55487

More details:

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

2-[2-(Dodecylsulfanyl)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-(Dodecylsulfanyl)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-(Dodécylsulfanyl)éthoxy]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-(dodecylthio)ethoxy]- [ACD/Index Name]
MFCD01095901
α-(2-(Dodecylthio)ethyl)-ω-hydroxypoly(oxyethylene)
105841-68-7 [RN]
12627-30-4 [RN]
13081-34-0 [RN]
142339-20-6 [RN]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 403.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 198.1±23.2 °C
Index of Refraction: 1.475
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19692.79
ACD/KOC (pH 5.5): 41252.60
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19692.79
ACD/KOC (pH 7.4): 41252.60
Polar Surface Area: 55 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 310.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 8.82E-007 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):  0.6484
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   1.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.546E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5290
   Biowin2 (Non-Linear Model)     :   0.1702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7521
   Biowin6 (MITI Non-Linear Model):   0.8173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7041
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.0526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3690 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  700.7
      Log Koc:  2.846 

 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 = 2.206 (BCF = 160.8)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.16E+005  hours   (2.567E+004 days)
    Half-Life from Model Lake :  6.72E+006  hours   (2.8E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0405          3.75         1000       
   Water     13              360          1000       
   Soil      69.6            720          1000       
   Sediment  17.3            3.24e+003    0          
     Persistence Time: 854 hr

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