ChemSpider 2D Image | 2-{[(tert-Butylsulfonyl)methyl]sulfonyl}-2-methylpropane | C9H20O4S2

2-{[(tert-Butylsulfonyl)methyl]sulfonyl}-2-methylpropane

  • Molecular FormulaC9H20O4S2
  • Average mass256.383 Da
  • Monoisotopic mass256.080292 Da
  • ChemSpider ID210241

More details:

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

2-{[(tert-Butylsulfonyl)methyl]sulfonyl}-2-methylpropane
2-Methyl-2-({[(2-methyl-2-propanyl)sulfonyl]methyl}sulfonyl)propan [German] [ACD/IUPAC Name]
2-Methyl-2-({[(2-methyl-2-propanyl)sulfonyl]methyl}sulfonyl)propane [ACD/IUPAC Name]
2-Méthyl-2-({[(2-méthyl-2-propanyl)sulfonyl]méthyl}sulfonyl)propane [French] [ACD/IUPAC Name]
7144-89-0 [RN]
Propane, 2,2'-(methylenedisulfonyl)bis[2-methyl- [ACD/Index Name]
2,2'-[Methylenebis(sulfonyl)]bis[2-methyl-propane
2-Methyl-2-(2-methyl-propane-2-sulfonylmethanesulfonyl)-propane
91718-85-3 [RN]
Bis(tert-Butylsulfonyl)methane
More...

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

NSC47038 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 271.1±16.7 °C
Index of Refraction: 1.472
Molar Refractivity: 61.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 76.89
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.89
Polar Surface Area: 85 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 219.3±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  1119
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -6.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2576
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2084  (months      )
   Biowin4 (Primary Survey Model) :   3.1710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 8.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  6.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.00533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8282 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.08
      Log Koc:  1.935 

 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 = 0.463 (BCF = 2.902)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+005  hours   (1.347E+004 days)
    Half-Life from Model Lake : 3.527E+006  hours   (1.469E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.024           4.44         1000       
   Water     35.1            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement