ChemSpider 2D Image | N-(3-Methylbutyl)-1-[(3-phenylpropyl)sulfonyl]-4-piperidinecarboxamide | C20H32N2O3S

N-(3-Methylbutyl)-1-[(3-phenylpropyl)sulfonyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H32N2O3S
  • Average mass380.545 Da
  • Monoisotopic mass380.213348 Da
  • ChemSpider ID12913048

More details:

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

4-Piperidinecarboxamide, N-(3-methylbutyl)-1-[(3-phenylpropyl)sulfonyl]- [ACD/Index Name]
N-(3-Methylbutyl)-1-[(3-phenylpropyl)sulfonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-1-[(3-phenylpropyl)sulfonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)-1-[(3-phénylpropyl)sulfonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3-Phenyl-propane-1-sulfonyl)-piperidine-4-carboxylic acid (3-methyl-butyl)-amide
N-(3-METHYLBUTYL)-1-(3-PHENYLPROPANESULFONYL)PIPERIDINE-4-CARBOXAMIDE
N-(3-methylbutyl)-1-[(3-phenylpropyl)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: 1.551
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.04
ACD/KOC (pH 5.5): 2881.14
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.04
ACD/KOC (pH 7.4): 2881.14
Polar Surface Area: 75 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 331.9±5.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-009 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):  1.732
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.886E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0688
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7742
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 14.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2418 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.328E+005
      Log Koc:  5.123 

 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 = 2.336 (BCF = 216.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.369E+008  hours   (3.07E+007 days)
    Half-Life from Model Lake : 8.039E+009  hours   (3.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0053          4.06         1000       
   Water     11.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.3             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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