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ChemSpider 2D Image | Methyl {(2R,4R)-1-[(4-methylphenyl)sulfonyl]-2-phenyl-4-piperidinyl}acetate | C21H25NO4S

Methyl {(2R,4R)-1-[(4-methylphenyl)sulfonyl]-2-phenyl-4-piperidinyl}acetate

  • Molecular FormulaC21H25NO4S
  • Average mass387.492 Da
  • Monoisotopic mass387.150421 Da
  • ChemSpider ID9807213

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{(2R,4R)-1-[(4-Méthylphényl)sulfonyl]-2-phényl-4-pipéridinyl}acétate de méthyle [French] [ACD/IUPAC Name]
4-Piperidineacetic acid, 1-[(4-methylphenyl)sulfonyl]-2-phenyl-, methyl ester, (2R,4R)- [ACD/Index Name]
Methyl {(2R,4R)-1-[(4-methylphenyl)sulfonyl]-2-phenyl-4-piperidinyl}acetate [ACD/IUPAC Name]
Methyl-{(2R,4R)-1-[(4-methylphenyl)sulfonyl]-2-phenyl-4-piperidinyl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 905.64
ACD/KOC (pH 5.5): 4551.87
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 905.64
ACD/KOC (pH 7.4): 4551.87
Polar Surface Area: 72 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 322.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.4778
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.223E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -7.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9200
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3456
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 12.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7358 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+005
      Log Koc:  5.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.802 (BCF = 633.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+006  hours   (8.126E+004 days)
    Half-Life from Model Lake : 2.127E+007  hours   (8.864E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0811          5.61         1000       
   Water     11.9            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  9.97            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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