ChemSpider 2D Image | 1-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide | C25H32N4O4S

1-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID2496431

More details:






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

1-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-N-(3-pyridinylmethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-({1-[(4-Méthylphényl)sulfonyl]-4-pipéridinyl}carbonyl)-N-(3-pyridinylméthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[1-[(4-methylphenyl)sulfonyl]-4-piperidinyl]carbonyl]-N-(3-pyridinylmethyl)- [ACD/Index Name]
1-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

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

MLS000096082 [DBID]
SMR000032030 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 25.65
ACD/KOC (pH 5.5): 343.49
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.75
ACD/KOC (pH 7.4): 385.07
Polar Surface Area: 108 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 379.9±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-016  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  478.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2344.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -17.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.6103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2756
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6824
 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):  2.93E-011 Pa (2.2E-013 mm Hg)
  Log Koa (Koawin est  ): 19.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  4.26E+006 
   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 =  79.5856 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 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    :  1.475E+006
      Log Koc:  6.169 

 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 = 0.719 (BCF = 5.234)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+016  hours   (5.497E+014 days)
    Half-Life from Model Lake : 1.439E+017  hours   (5.996E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.77e-006       3.23         1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.62e+003 hr




                    

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