ChemSpider 2D Image | 4-Methyl-1-(2-{(2R)-1-[(3-methylphenyl)sulfonyl]-2-pyrrolidinyl}ethyl)piperidine | C19H30N2O2S

4-Methyl-1-(2-{(2R)-1-[(3-methylphenyl)sulfonyl]-2-pyrrolidinyl}ethyl)piperidine

  • Molecular FormulaC19H30N2O2S
  • Average mass350.519 Da
  • Monoisotopic mass350.202789 Da
  • ChemSpider ID8038946
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4-Methyl-1-(2-{(2R)-1-[(3-methylphenyl)sulfonyl]-2-pyrrolidinyl}ethyl)piperidin [German] [ACD/IUPAC Name]
4-Methyl-1-(2-{(2R)-1-[(3-methylphenyl)sulfonyl]-2-pyrrolidinyl}ethyl)piperidine [ACD/IUPAC Name]
4-Méthyl-1-(2-{(2R)-1-[(3-méthylphényl)sulfonyl]-2-pyrrolidinyl}éthyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-methyl-1-[2-[(2R)-1-[(3-methylphenyl)sulfonyl]-2-pyrrolidinyl]ethyl]- [ACD/Index Name]
201038-58-6 [RN]
4-methyl-1-(2-{(2R)-1-[(3-methylphenyl)sulfonyl]pyrrolidin-2-yl}ethyl)piperidine
4-Methyl-1-{2-[(R)-1-(toluene-3-sulfonyl)-pyrrolidin-2-yl]-ethyl}-piperidine
4-Methyl-1-{2-[1-(toluene-3-sulfonyl)-pyrrolidin-2-yl]-ethyl}-piperidine
CHEMBL12624
SB-258741

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 480.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±29.3 °C
Index of Refraction: 1.545
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.61
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 25.92
Polar Surface Area: 49 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 314.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  11.89
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.219 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4301
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0949  (months      )
   Biowin4 (Primary Survey Model) :   2.9855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0789
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7810
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.0658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7336 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.578E+005
      Log Koc:  5.198 

 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 = 2.656 (BCF = 452.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.245E+005  hours   (2.185E+004 days)
    Half-Life from Model Lake : 5.722E+006  hours   (2.384E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0214          1.93         1000       
   Water     9.83            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 2.33e+003 hr




                    

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