ChemSpider 2D Image | 2-{2-[(2-Methyl-2-propanyl)sulfanyl]ethoxy}ethanol | C8H18O2S

2-{2-[(2-Methyl-2-propanyl)sulfanyl]ethoxy}ethanol

  • Molecular FormulaC8H18O2S
  • Average mass178.292 Da
  • Monoisotopic mass178.102753 Da
  • ChemSpider ID9107253

More details:






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

2-{2-[(2-Methyl-2-propanyl)sulfanyl]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[(2-Methyl-2-propanyl)sulfanyl]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[(2-Méthyl-2-propanyl)sulfanyl]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[(1,1-dimethylethyl)thio]ethoxy]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 268.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.8±6.0 kJ/mol
Flash Point: 115.9±21.8 °C
Index of Refraction: 1.476
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.77
ACD/KOC (pH 5.5): 164.62
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.77
ACD/KOC (pH 7.4): 164.62
Polar Surface Area: 55 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 178.5±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    Subcooled liquid VP: 0.00237 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):  7359
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2901
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6108
   Biowin6 (MITI Non-Linear Model):   0.6108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2426
 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):  0.316 Pa (0.00237 mm Hg)
  Log Koa (Koawin est  ): 8.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-006 
       Octanol/air (Koa) model:  4.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000343 
       Mackay model           :  0.000759 
       Octanol/air (Koa) model:  0.00369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8765 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.096 (BCF = 1.246)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.624E+005  hours   (2.343E+004 days)
    Half-Life from Model Lake : 6.136E+006  hours   (2.557E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0172          5.59         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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