ChemSpider 2D Image | Ethyl 1-[3-(benzylsulfonyl)propanoyl]-3-piperidinecarboxylate | C18H25NO5S

Ethyl 1-[3-(benzylsulfonyl)propanoyl]-3-piperidinecarboxylate

  • Molecular FormulaC18H25NO5S
  • Average mass367.460 Da
  • Monoisotopic mass367.145355 Da
  • ChemSpider ID2247265

More details:

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

1-[3-(Benzylsulfonyl)propanoyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[1-oxo-3-[(phenylmethyl)sulfonyl]propyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[3-(benzylsulfonyl)propanoyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[3-(benzylsulfonyl)propanoyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-3-carboxylic acid ethyl ester
ETHYL 1-(3-PHENYLMETHANESULFONYLPROPANOYL)PIPERIDINE-3-CARBOXYLATE
ethyl 1-[3-(benzylsulfonyl)propanoyl]piperidine-3-carboxylate
ethyl 1-{3-[benzylsulfonyl]propanoyl}piperidine-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.1±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.12
ACD/KOC (pH 5.5): 231.52
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.12
ACD/KOC (pH 7.4): 231.52
Polar Surface Area: 89 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 297.6±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  563.7
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1077.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0850
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7569  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3147
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2684
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  46.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2221 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3918
      Log Koc:  3.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.143 (BCF = 1.39)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.015E+011  hours   (2.923E+010 days)
    Half-Life from Model Lake : 7.652E+012  hours   (3.188E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.59e-007       3.6          1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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