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ChemSpider 2D Image | Ethyl 4-[(4-chlorophenyl)sulfonyl]-4-(2-methoxyphenyl)-1-piperidinecarboxylate | C21H24ClNO5S

Ethyl 4-[(4-chlorophenyl)sulfonyl]-4-(2-methoxyphenyl)-1-piperidinecarboxylate

  • Molecular FormulaC21H24ClNO5S
  • Average mass437.937 Da
  • Monoisotopic mass437.106384 Da
  • ChemSpider ID9526040

More details:






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

1-Piperidinecarboxylic acid, 4-[(4-chlorophenyl)sulfonyl]-4-(2-methoxyphenyl)-, ethyl ester [ACD/Index Name]
4-[(4-Chlorophényl)sulfonyl]-4-(2-méthoxyphényl)-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(4-chlorophenyl)sulfonyl]-4-(2-methoxyphenyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 4-[(4-chlorophenyl)sulfonyl]-4-(2-methoxyphenyl)piperidine-1-carboxylate
Ethyl-4-[(4-chlorphenyl)sulfonyl]-4-(2-methoxyphenyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(4-Chloro-benzenesulfonyl)-4-(2-methoxy-phenyl)-piperidine-1-carboxylic acid ethyl ester
CHEMBL360473

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.36
ACD/KOC (pH 5.5): 2297.17
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.36
ACD/KOC (pH 7.4): 2297.17
Polar Surface Area: 81 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 337.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-011  (Modified Grain method)
    Subcooled liquid VP: 5.72E-009 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):  0.4008
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3842
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1703
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0991
 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):  7.63E-007 Pa (5.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93 
       Octanol/air (Koa) model:  7.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3294 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+005
      Log Koc:  5.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.588 (BCF = 387)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.804E+010  hours   (3.252E+009 days)
    Half-Life from Model Lake : 8.514E+011  hours   (3.547E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       5.94e-006       4.73         1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr




                    

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