ChemSpider 2D Image | 1-[(3,4-Dimethylphenyl)sulfonyl]-2-ethylpiperidine | C15H23NO2S

1-[(3,4-Dimethylphenyl)sulfonyl]-2-ethylpiperidine

  • Molecular FormulaC15H23NO2S
  • Average mass281.414 Da
  • Monoisotopic mass281.144958 Da
  • ChemSpider ID2368796

More details:

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

1-(3,4-Dimethyl-benzenesulfonyl)-2-ethyl-piperidine
1-[(3,4-Dimethylphenyl)sulfonyl]-2-ethylpiperidin [German] [ACD/IUPAC Name]
1-[(3,4-Dimethylphenyl)sulfonyl]-2-ethylpiperidine [ACD/IUPAC Name]
1-[(3,4-Diméthylphényl)sulfonyl]-2-éthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(3,4-dimethylphenyl)sulfonyl]-2-ethyl- [ACD/Index Name]
1-(3,4-Dimethylphenyl)sulfonyl-2-ethylpiperidine

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

BAS 00667997 [DBID]
BIM-0032502.P001 [DBID]
CBMicro_032385 [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: 411.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.9±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1257.03
ACD/KOC (pH 5.5): 5755.86
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1257.03
ACD/KOC (pH 7.4): 5755.86
Polar Surface Area: 46 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 254.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  2.686
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -3.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7229
   Biowin2 (Non-Linear Model)     :   0.5416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6879
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 8.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  3.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.00273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1411 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.742E+004
      Log Koc:  4.241 

 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 = 2.697 (BCF = 497.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      219.5  hours   (9.145 days)
    Half-Life from Model Lake :       2535  hours   (105.6 days)

 Removal In Wastewater Treatment:
    Total removal:              51.30  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.70  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           5.69         1000       
   Water     15.3            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  9.34            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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