ChemSpider 2D Image | 5,8,14,17-Tetraoxa-11-thiahenicosane | C16H34O4S

5,8,14,17-Tetraoxa-11-thiahenicosane

  • Molecular FormulaC16H34O4S
  • Average mass322.504 Da
  • Monoisotopic mass322.217773 Da
  • ChemSpider ID3068320

More details:

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

5,8,14,17-Tetraoxa-11-thiaheneicosane [ACD/Index Name]
5,8,14,17-Tetraoxa-11-thiahenicosan [German] [ACD/IUPAC Name]
5,8,14,17-Tetraoxa-11-thiahenicosane [ACD/IUPAC Name]
5,8,14,17-Tétraoxa-11-thiahénicosane [French] [ACD/IUPAC Name]
1-(2-butoxyethoxy)-2-[2-(2-butoxyethoxy)ethylthio]ethane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 398.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 194.7±26.5 °C
Index of Refraction: 1.461
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.76
ACD/KOC (pH 5.5): 1367.36
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.76
ACD/KOC (pH 7.4): 1367.36
Polar Surface Area: 62 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 332.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-006  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  39.15
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   1.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.970E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5786
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0485  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4512
   Biowin6 (MITI Non-Linear Model):   0.2384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6237
 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):  0.00604 Pa (4.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0382 
       Octanol/air (Koa) model:  0.53 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4328 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.7
      Log Koc:  1.104 

 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 = 1.431 (BCF = 27)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.078E+009  hours   (2.532E+008 days)
    Half-Life from Model Lake :  6.63E+010  hours   (2.763E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       3.14e-006       2.15         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.192           3.24e+003    0          
     Persistence Time: 767 hr

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