ChemSpider 2D Image | 1-[(4-Ethoxyphenyl)sulfonyl]-4-piperidinecarboxamide | C14H20N2O4S

1-[(4-Ethoxyphenyl)sulfonyl]-4-piperidinecarboxamide

  • Molecular FormulaC14H20N2O4S
  • Average mass312.385 Da
  • Monoisotopic mass312.114380 Da
  • ChemSpider ID619016

More details:

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

1-[(4-Ethoxyphenyl)sulfonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(4-Ethoxyphenyl)sulfonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(4-Éthoxyphényl)sulfonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(4-ethoxyphenyl)sulfonyl]- [ACD/Index Name]
1-(4-Ethoxy-benzenesulfonyl)-piperidine-4-carboxylic acid amide
1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
1-[(4-ethoxyphenyl)sulfonyl]piperidine-4-carboxamide
380459-27-8 [RN]
AC1LEC5X
AGN-PC-0JV9M6
More...

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

A2942/0123883 [DBID]
AO-081/42097474 [DBID]
BAS 06739357 [DBID]
ZINC00099841 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 131.84
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 131.84
Polar Surface Area: 98 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 243.7±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-010  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  1728
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1973.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -11.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9409
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2787
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4297
 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):  5.77E-006 Pa (4.33E-008 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3010 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2040
      Log Koc:  3.310 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.139E+010  hours   (1.725E+009 days)
    Half-Life from Model Lake : 4.516E+011  hours   (1.881E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.57e-006       5.67         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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