ChemSpider 2D Image | Isobutyl sulfone | C8H18O2S

Isobutyl sulfone

  • Molecular FormulaC8H18O2S
  • Average mass178.292 Da
  • Monoisotopic mass178.102753 Da
  • ChemSpider ID122752

More details:






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

1-(Isobutylsulfonyl)-2-methylpropan [German] [ACD/IUPAC Name]
1-(Isobutylsulfonyl)-2-methylpropane [ACD/IUPAC Name]
1-(Isobutylsulfonyl)-2-méthylpropane [French] [ACD/IUPAC Name]
10495-45-1 [RN]
Diisobutyl sulfone
Isobutyl sulfone
Propane, 1,1'-sulfonylbis[2-methyl- [ACD/Index Name]
(iso-C4H9)2SO2
1,1'-Sulfonylbis(2-methylpropane)
1,1'-Sulphonylbis(2-methyl-propane)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC408327 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 110.2±11.1 °C
Index of Refraction: 1.438
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): 1.92
ACD/BCF (pH 5.5): 17.07
ACD/KOC (pH 5.5): 265.20
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.07
ACD/KOC (pH 7.4): 265.20
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 182.4±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17 deg C
    BP  (exp database):  265 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2007
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3509 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]:  1.414E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1809
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 4.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  8.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  6.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3631 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.1
      Log Koc:  2.199 

 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 = 0.604 (BCF = 4.021)
       log Kow used: 1.69 (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:               3.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.65            11           1000       
   Water     35.8            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 351 hr




                    

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