ChemSpider 2D Image | Ethyl 1-[(2,3,4-trimethylphenyl)sulfonyl]-4-piperidinecarboxylate | C17H25NO4S

Ethyl 1-[(2,3,4-trimethylphenyl)sulfonyl]-4-piperidinecarboxylate

  • Molecular FormulaC17H25NO4S
  • Average mass339.450 Da
  • Monoisotopic mass339.150421 Da
  • ChemSpider ID840927

More details:

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

1-[(2,3,4-Triméthylphényl)sulfonyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(2,3,4-trimethylphenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(2,3,4-trimethylphenyl)sulfonyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(2,3,4-trimethylphenyl)sulfonyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
706775-58-8 [RN]
AC1LJA1G
AGN-PC-0JYQV8
AKOS005140275
Ambcb7809693
AP-263/42373667
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00610585 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.3±31.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 523.50
    ACD/KOC (pH 5.5): 3074.69
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 523.50
    ACD/KOC (pH 7.4): 3074.69
    Polar Surface Area: 72 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 287.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  2.706
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9241
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7924
 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):  0.000108 Pa (8.11E-007 mm Hg)
  Log Koa (Koawin est  ): 10.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.00689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6564 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7955
      Log Koc:  3.901 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.386 (BCF = 243.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+005  hours   (5039 days)
    Half-Life from Model Lake : 1.319E+006  hours   (5.498E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0932          8.37         1000       
   Water     12.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  3.06            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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