ChemSpider 2D Image | 1-(Ethylsulfonyl)-3,3-dimethylbutane | C8H18O2S

1-(Ethylsulfonyl)-3,3-dimethylbutane

  • Molecular FormulaC8H18O2S
  • Average mass178.292 Da
  • Monoisotopic mass178.102753 Da
  • ChemSpider ID9542252

More details:






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

1-(Ethylsulfonyl)-3,3-dimethylbutan [German] [ACD/IUPAC Name]
1-(Ethylsulfonyl)-3,3-dimethylbutane [ACD/IUPAC Name]
1-(Éthylsulfonyl)-3,3-diméthylbutane [French] [ACD/IUPAC Name]
Butane, 1-(ethylsulfonyl)-3,3-dimethyl- [ACD/Index Name]
92098-95-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 281.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 128.1±11.4 °C
Index of Refraction: 1.440
Molar Refractivity: 47.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 217.40
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 217.40
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 181.7±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0233  (Modified Grain method)
    Subcooled liquid VP: 0.0349 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):  1870
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3075.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4787
   Biowin2 (Non-Linear Model)     :   0.2234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3992
   Biowin6 (MITI Non-Linear Model):   0.2981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  4.65 Pa (0.0349 mm Hg)
  Log Koa (Koawin est  ): 4.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-007 
       Octanol/air (Koa) model:  9.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.33E-005 
       Mackay model           :  5.16E-005 
       Octanol/air (Koa) model:  7.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3282 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.9
      Log Koc:  2.164 

 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 = 0.632 (BCF = 4.286)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.22  hours   (1.009 days)
    Half-Life from Model Lake :      376.2  hours   (15.67 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            14           1000       
   Water     36.5            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 589 hr




                    

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