ChemSpider 2D Image | 1-{N-[(4-Methoxyphenyl)sulfonyl]-N-methylglycyl}-4-piperidinecarboxamide | C16H23N3O5S

1-{N-[(4-Methoxyphenyl)sulfonyl]-N-methylglycyl}-4-piperidinecarboxamide

  • Molecular FormulaC16H23N3O5S
  • Average mass369.436 Da
  • Monoisotopic mass369.135834 Da
  • ChemSpider ID851288

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

1-{N-[(4-Methoxyphenyl)sulfonyl]-N-methylglycyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{N-[(4-Methoxyphenyl)sulfonyl]-N-methylglycyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{N-[(4-Méthoxyphényl)sulfonyl]-N-méthylglycyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[[(4-methoxyphenyl)sulfonyl]methylamino]acetyl]- [ACD/Index Name]
1-[2-(N-METHYL4-METHOXYBENZENESULFONAMIDO)ACETYL]PIPERIDINE-4-CARBOXAMIDE
1-[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide
1-{[[(4-methoxyphenyl)sulfonyl](methyl)amino]acetyl}-4-piperidinecarboxamide
1-{2-[(4-Methoxy-benzenesulfonyl)-methyl-amino]-acetyl}-piperidine-4-carboxylic
1-{2-[(4-Methoxy-benzenesulfonyl)-methyl-amino]-acetyl}-piperidine-4-carboxylic acid amide
1-{N-[(4-methoxyphenyl)sulfonyl]-N-methylglycyl}piperidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41754135 [DBID]
BAS 06177148 [DBID]
MLS000048233 [DBID]
SMR000073524 [DBID]
ZINC00627917 [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: 633.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.7±34.3 °C
    Index of Refraction: 1.577
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 64.93
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 2.39
    ACD/KOC (pH 7.4): 64.93
    Polar Surface Area: 118 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 281.1±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  1348
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.717E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -13.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1239
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2162  (months      )
   Biowin4 (Primary Survey Model) :   3.8027  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0771
 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):  6.77E-008 Pa (5.08E-010 mm Hg)
  Log Koa (Koawin est  ): 12.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.3 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7889 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.527 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    :  1620
      Log Koc:  3.209 

 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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.575E+012  hours   (1.073E+011 days)
    Half-Life from Model Lake : 2.809E+013  hours   (1.171E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.45e-005       5.05         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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