ChemSpider 2D Image | N-{4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-1-phenyl-3-pyrrolidinecarboxamide | C23H27N3O4S

N-{4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-1-phenyl-3-pyrrolidinecarboxamide

  • Molecular FormulaC23H27N3O4S
  • Average mass441.543 Da
  • Monoisotopic mass441.172241 Da
  • ChemSpider ID2251540

More details:

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

3-Pyrrolidinecarboxamide, N-[4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]-5-oxo-1-phenyl- [ACD/Index Name]
N-{4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-1-phenyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-1-phenyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-1-pipéridinyl)sulfonyl]phényl}-5-oxo-1-phényl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid [4-(2-methyl-piperidine-1-sulfonyl)-phenyl]-amide
833435-22-6 [RN]
AC1MG2D9
AGN-PC-0547WY
AKOS000471309
AKOS022064890
More...

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

BAS 10796350 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 118.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.71
    ACD/KOC (pH 5.5): 784.91
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.71
    ACD/KOC (pH 7.4): 784.91
    Polar Surface Area: 95 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 334.4±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-015  (Modified Grain method)
    Subcooled liquid VP: 9.87E-013 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):  4.337
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -12.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0857
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6611
 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):  1.32E-010 Pa (9.87E-013 mm Hg)
  Log Koa (Koawin est  ): 15.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1268 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 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    :  7.107E+004
      Log Koc:  4.852 

 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 = 1.635 (BCF = 43.12)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.417E+011  hours   (1.007E+010 days)
    Half-Life from Model Lake : 2.637E+012  hours   (1.099E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.032           3.77         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.326           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement