ChemSpider 2D Image | 1-[N-(2-Ethoxyphenyl)-N-(methylsulfonyl)glycyl]-4-piperidinecarboxamide | C17H25N3O5S

1-[N-(2-Ethoxyphenyl)-N-(methylsulfonyl)glycyl]-4-piperidinecarboxamide

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID917375

More details:






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

1-[N-(2-Ethoxyphenyl)-N-(methylsulfonyl)glycyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[N-(2-Ethoxyphenyl)-N-(methylsulfonyl)glycyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[N-(2-Éthoxyphényl)-N-(méthylsulfonyl)glycyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[(2-ethoxyphenyl)(methylsulfonyl)amino]acetyl]- [ACD/Index Name]
1-[N-(2-ethoxyphenyl)-N-(methylsulfonyl)glycyl]piperidine-4-carboxamide
1-{2-[(2-Ethoxy-phenyl)-methanesulfonyl-amino]-acetyl}-piperidine-4-carboxylic acid amide
1-{2-[N-(2-ETHOXYPHENYL)METHANESULFONAMIDO]ACETYL}PIPERIDINE-4-CARBOXAMIDE

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

BAS 04871091 [DBID]
ZINC00784413 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.5±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.55
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.55
Polar Surface Area: 118 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 291.1±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  108.8
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -12.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1172
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1852  (months      )
   Biowin4 (Primary Survey Model) :   3.7825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0511
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 12.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  1.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5804 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  651.7
      Log Koc:  2.814 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+011  hours   (7.025E+009 days)
    Half-Life from Model Lake : 1.839E+012  hours   (7.664E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000456        4.1          1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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