ChemSpider 2D Image | 2-(2-{[3,5-Bis(2-methyl-2-propanyl)phenyl]sulfonyl}ethyl)pyridine | C21H29NO2S

2-(2-{[3,5-Bis(2-methyl-2-propanyl)phenyl]sulfonyl}ethyl)pyridine

  • Molecular FormulaC21H29NO2S
  • Average mass359.526 Da
  • Monoisotopic mass359.191895 Da
  • ChemSpider ID913285

More details:

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

2-(2-{[3,5-Bis(2-methyl-2-propanyl)phenyl]sulfonyl}ethyl)pyridin [German] [ACD/IUPAC Name]
2-(2-{[3,5-Bis(2-methyl-2-propanyl)phenyl]sulfonyl}ethyl)pyridine [ACD/IUPAC Name]
2-(2-{[3,5-Bis(2-méthyl-2-propanyl)phényl]sulfonyl}éthyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[2-[[3,5-bis(1,1-dimethylethyl)phenyl]sulfonyl]ethyl]- [ACD/Index Name]
2-{2-[(3,5-di-tert-butylphenyl)sulfonyl]ethyl}pyridine

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

CBDivE_005055 [DBID]
ChemDiv3_001629 [DBID]
MLS000532128 [DBID]
SMR000137069 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 248.7±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2363.62
ACD/KOC (pH 5.5): 8649.11
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2760.68
ACD/KOC (pH 7.4): 10102.06
Polar Surface Area: 55 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 335.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-009  (Modified Grain method)
    Subcooled liquid VP: 4.61E-007 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):  2.688
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1086
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2020
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4326
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0561 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.866E+005
      Log Koc:  5.687 

 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 = 3.452 (BCF = 2831)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.488E+005  hours   (3.954E+004 days)
    Half-Life from Model Lake : 1.035E+007  hours   (4.313E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00473         18.3         1000       
   Water     2.22            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  24.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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