ChemSpider 2D Image | N-{1-[(3-Isopropoxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxamide | C24H39N3O5S

N-{1-[(3-Isopropoxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxamide

  • Molecular FormulaC24H39N3O5S
  • Average mass481.649 Da
  • Monoisotopic mass481.261047 Da
  • ChemSpider ID2995309

More details:

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

4-Piperidinecarboxamide, N-[2-methyl-1-[[[3-(1-methylethoxy)propyl]amino]carbonyl]propyl]-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
N-{1-[(3-Isopropoxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-1-[(4-methylphenyl)sulfonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-{1-[(3-Isopropoxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-{1-[(3-Isopropoxypropyl)amino]-3-méthyl-1-oxo-2-butanyl}-1-[(4-méthylphényl)sulfonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
3-METHYL-2-{[1-(4-METHYLBENZENESULFONYL)PIPERIDIN-4-YL]FORMAMIDO}-N-[3-(PROPAN-2-YLOXY)PROPYL]BUTANAMIDE
N-(3-ISOPROPOXYPROPYL)-3-METHYL-2-{[1-(4-METHYLBENZENESULFONYL)PIPERIDIN-4-YL]FORMAMIDO}BUTANAMIDE
N-(3-methyl-1-oxo-1-{[3-(propan-2-yloxy)propyl]amino}butan-2-yl)-1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.33
ACD/KOC (pH 5.5): 1028.30
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.33
ACD/KOC (pH 7.4): 1028.30
Polar Surface Area: 113 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 419.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-016  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  2.694
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  476.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -13.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6459
   Biowin2 (Non-Linear Model)     :   0.2141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9428  (months      )
   Biowin4 (Primary Survey Model) :   3.4854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3025
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4889
 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):  7.69E-011 Pa (5.77E-013 mm Hg)
  Log Koa (Koawin est  ): 16.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E+004 
       Octanol/air (Koa) model:  8.28E+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 =  87.8999 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 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    :  3.899E+004
      Log Koc:  4.591 

 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 = 1.592 (BCF = 39.07)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.854E+012  hours   (7.726E+010 days)
    Half-Life from Model Lake : 2.023E+013  hours   (8.428E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0104          2.92         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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