ChemSpider 2D Image | Ethylisopropyl sulfide | C10H22S

Ethylisopropyl sulfide

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID458087

More details:

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

2-Methyl-2-[(2-methyl-2-butanyl)sulfanyl]butan [German] [ACD/IUPAC Name]
2-Methyl-2-[(2-methyl-2-butanyl)sulfanyl]butane [ACD/IUPAC Name]
2-Méthyl-2-[(2-méthyl-2-butanyl)sulfanyl]butane [French] [ACD/IUPAC Name]
3,3,5,5-tetramethyl-4-thiaheptane
Butane, 2,2'-thiobis[2-methyl- [ACD/Index Name]
Ethylisopropyl sulfide
5145-99-3 [RN]
74356-17-5 [RN]
Di-tert-pentylsulfane
t-pentyl sulfide

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

Density: 0.8±0.1 g/cm3
Boiling Point: 192.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 53.6±10.8 °C
Index of Refraction: 1.455
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 914.18
ACD/KOC (pH 5.5): 4582.56
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 914.18
ACD/KOC (pH 7.4): 4582.56
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 207.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.839  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.574
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2967
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.3243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2578
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4567
     BioHC Half-Life (days)     :  28.6225

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  102 Pa (0.763 mm Hg)
  Log Koa (Koawin est  ): 5.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  3.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-006 
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0013 E-12 cm3/molecule-sec
      Half-Life =     2.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1552
      Log Koc:  3.191 

 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 = 2.862 (BCF = 727.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00758 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      126.5  hours   (5.272 days)

 Removal In Wastewater Treatment:
    Total removal:              85.31  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    47.22  percent
    Total to Air:               37.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            51.3         1000       
   Water     8.68            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  8.75            8.1e+003     0          
     Persistence Time: 909 hr

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