ChemSpider 2D Image | (2R,6R)-2-Methyl-1-[(4-methylphenyl)sulfonyl]-6-undecylpiperidine | C24H41NO2S

(2R,6R)-2-Methyl-1-[(4-methylphenyl)sulfonyl]-6-undecylpiperidine

  • Molecular FormulaC24H41NO2S
  • Average mass407.653 Da
  • Monoisotopic mass407.285797 Da
  • ChemSpider ID9212125

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,6R)-2-Methyl-1-[(4-methylphenyl)sulfonyl]-6-undecylpiperidin [German] [ACD/IUPAC Name]
(2R,6R)-2-Methyl-1-[(4-methylphenyl)sulfonyl]-6-undecylpiperidine [ACD/IUPAC Name]
(2R,6R)-2-Méthyl-1-[(4-méthylphényl)sulfonyl]-6-undécylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-methyl-1-[(4-methylphenyl)sulfonyl]-6-undecyl-, (2R,6R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 509.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±28.2 °C
Index of Refraction: 1.505
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 8.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1791373.88
ACD/LogD (pH 7.4): 8.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1791373.88
Polar Surface Area: 46 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 407.2±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) =  8.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  0.0001017
       log Kow used: 8.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5551e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.70  (KowWin est)
  Log Kaw used:  -2.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7166
   Biowin2 (Non-Linear Model)     :   0.4111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1527
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4155
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 11.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  0.0434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1516 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.303E+006
      Log Koc:  6.634 

 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 = 0.979 (BCF = 9.518)
       log Kow used: 8.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.09  hours
    Half-Life from Model Lake :      377.6  hours   (15.73 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0458          3.71         1000       
   Water     1.86            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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