ChemSpider 2D Image | N~1~'-Phenyl-1,4'-bipiperidine-1',4'-dicarboxamide | C18H26N4O2

N1'-Phenyl-1,4'-bipiperidine-1',4'-dicarboxamide

  • Molecular FormulaC18H26N4O2
  • Average mass330.425 Da
  • Monoisotopic mass330.205566 Da
  • ChemSpider ID1050650

More details:

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

[1,4'-Bipiperidine]-1',4'-dicarboxamide, N1'-phenyl- [ACD/Index Name]
N1'-Phenyl-1,4'-bipiperidin-1',4'-dicarboxamid [German] [ACD/IUPAC Name]
N1'-Phenyl-1,4'-bipiperidine-1',4'-dicarboxamide [ACD/IUPAC Name]
N1'-Phényl-1,4'-bipipéridine-1',4'-dicarboxamide [French] [ACD/IUPAC Name]
[1,4']Bipiperidinyl-1',4'-dicarboxylic acid 4'-amide 1'-phenylamide
1-N-phenyl-4-piperidin-1-ylpiperidine-1,4-dicarboxamide
717829-26-0 [RN]
AC1LNQYC
AGN-PC-0K2LJQ
AKOS001868386
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.8±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.86
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 4.63
    ACD/KOC (pH 7.4): 93.97
    Polar Surface Area: 79 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 264.1±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  345.3
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20826 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5393
   Biowin2 (Non-Linear Model)     :   0.2425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9698  (months      )
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0571
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4800
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6463 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 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    :  4659
      Log Koc:  3.668 

 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 = 0.536 (BCF = 3.439)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.866E+014  hours   (2.861E+013 days)
    Half-Life from Model Lake :  7.49E+015  hours   (3.121E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.34e-009       1.65         1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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