ChemSpider 2D Image | 2-[(2,2-Diethoxyethyl)sulfanyl]-2-methylpropane | C10H22O2S

2-[(2,2-Diethoxyethyl)sulfanyl]-2-methylpropane

  • Molecular FormulaC10H22O2S
  • Average mass206.346 Da
  • Monoisotopic mass206.134048 Da
  • ChemSpider ID9173400

More details:

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

2-[(2,2-Diethoxyethyl)sulfanyl]-2-methylpropan [German] [ACD/IUPAC Name]
2-[(2,2-Diethoxyethyl)sulfanyl]-2-methylpropane [ACD/IUPAC Name]
2-[(2,2-Diéthoxyéthyl)sulfanyl]-2-méthylpropane [French] [ACD/IUPAC Name]
Propane, 2-[(2,2-diethoxyethyl)thio]-2-methyl- [ACD/Index Name]
2-(tert-butylsulfanyl)-1,1-diethoxyethane
79414-79-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 249.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 104.9±24.6 °C
Index of Refraction: 1.454
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.23
ACD/KOC (pH 5.5): 1697.20
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.23
ACD/KOC (pH 7.4): 1697.20
Polar Surface Area: 44 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 220.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0732  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  219.9
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  880.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -3.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2293
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.1234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4984
 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):  9.23 Pa (0.0692 mm Hg)
  Log Koa (Koawin est  ): 6.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-007 
       Octanol/air (Koa) model:  9.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  7.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2429 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.11
      Log Koc:  1.281 

 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 = 1.343 (BCF = 22.05)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      286.6  hours   (11.94 days)
    Half-Life from Model Lake :       3247  hours   (135.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.76  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.37            7.96         1000       
   Water     21.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 959 hr

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