ChemSpider 2D Image | N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]methanesulfonamide | C17H26N2O4S

N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]methanesulfonamide

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID925915

More details:






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

Methanesulfonamide, N-(2-ethoxyphenyl)-N-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]- [ACD/Index Name]
N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]methanesulfonamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-N-[2-(4-méthyl-1-pipéridinyl)-2-oxoéthyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]methansulfonamid [German] [ACD/IUPAC Name]
N-(2-ethoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
700859-06-9 [RN]
MFCD05237798
N-(2-Ethoxyphenyl)-N-(2-(4-methylpiperidin-1-yl)-2-oxoethyl)methanesulfonamide
N-(2-ethoxyphenyl)-N-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]methanesulfonamide (non-preferred name)
N-(2-Ethoxy-phenyl)-N-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethyl]-methanesulfonamide

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

BAS 06833461 [DBID]
ZINC00803325 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.8±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.78
ACD/KOC (pH 5.5): 227.51
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.78
ACD/KOC (pH 7.4): 227.51
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 292.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  25.16
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -8.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9209
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5628
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 11.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.0942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3467 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1384
      Log Koc:  3.141 

 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 = 1.432 (BCF = 27.02)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.939E+007  hours   (1.225E+006 days)
    Half-Life from Model Lake : 3.207E+008  hours   (1.336E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0041          4.64         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.195           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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