ChemSpider 2D Image | 1-[(4-Ethoxyphenyl)sulfonyl]-3-piperidinecarboxylic acid | C14H19NO5S

1-[(4-Ethoxyphenyl)sulfonyl]-3-piperidinecarboxylic acid

  • Molecular FormulaC14H19NO5S
  • Average mass313.369 Da
  • Monoisotopic mass313.098389 Da
  • ChemSpider ID2259778

More details:

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

1-[(4-Ethoxyphenyl)sulfonyl]-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[(4-Ethoxyphenyl)sulfonyl]-3-piperidinecarboxylic acid [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[(4-ethoxyphenyl)sulfonyl]- [ACD/Index Name]
Acide 1-[(4-éthoxyphényl)sulfonyl]-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-(4-Ethoxy-benzenesulfonyl)-piperidine-3-carboxylic acid
1-(4-ETHOXYBENZENESULFONYL)PIPERIDINE-3-CARBOXYLIC ACID
1-[(4-ethoxyphenyl)sulfonyl]piperidine-3-carboxylic acid
380210-38-8 [RN]
MFCD02722427 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.1±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 17.06
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 237.5±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  363.2
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  568.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3303
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3250
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  0.706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6863 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.2
      Log Koc:  2.370 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.426E+008  hours   (3.511E+007 days)
    Half-Life from Model Lake : 9.192E+009  hours   (3.83E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000138        6.81         1000       
   Water     21.2            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 726 hr

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