ChemSpider 2D Image | 1-[(3-sec-Butyl-4-ethoxyphenyl)sulfonyl]piperidine | C17H27NO3S

1-[(3-sec-Butyl-4-ethoxyphenyl)sulfonyl]piperidine

  • Molecular FormulaC17H27NO3S
  • Average mass325.466 Da
  • Monoisotopic mass325.171173 Da
  • ChemSpider ID4471640

More details:

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

1-[(3-sec-Butyl-4-ethoxyphenyl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
1-[(3-sec-Butyl-4-ethoxyphenyl)sulfonyl]piperidine [ACD/IUPAC Name]
1-[(3-sec-Butyl-4-éthoxyphényl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[[4-ethoxy-3-(1-methylpropyl)phenyl]sulfonyl]- [ACD/Index Name]
{[4-ethoxy-3-(methylpropyl)phenyl]sulfonyl}piperidine
1-(3-butan-2-yl-4-ethoxyphenyl)sulfonylpiperidine
1-[3-(butan-2-yl)-4-ethoxybenzenesulfonyl]piperidine
1-{[3-(butan-2-yl)-4-ethoxyphenyl]sulfonyl}piperidine
873681-10-8 [RN]

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

A4127/0175972 [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: 454.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.8±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1175.13
ACD/KOC (pH 5.5): 5484.87
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1175.13
ACD/KOC (pH 7.4): 5484.87
Polar Surface Area: 55 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 291.9±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-006 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):  0.5384
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -4.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.7707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1527
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1404
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 9.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1827 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.605E+004
      Log Koc:  4.416 

 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 = 3.094 (BCF = 1242)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2481  hours   (103.4 days)
    Half-Life from Model Lake : 2.722E+004  hours   (1134 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.17            6.23         1000       
   Water     11.7            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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