ChemSpider 2D Image | N~1~'-(3,4-Dimethylphenyl)-1,4'-bipiperidine-1',4'-dicarboxamide | C20H30N4O2

N1'-(3,4-Dimethylphenyl)-1,4'-bipiperidine-1',4'-dicarboxamide

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID12901217

More details:

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

[1,4'-Bipiperidine]-1',4'-dicarboxamide, N1'-(3,4-dimethylphenyl)- [ACD/Index Name]
N1'-(3,4-Dimethylphenyl)-1,4'-bipiperidin-1',4'-dicarboxamid [German] [ACD/IUPAC Name]
N1'-(3,4-Dimethylphenyl)-1,4'-bipiperidine-1',4'-dicarboxamide [ACD/IUPAC Name]
N1'-(3,4-Diméthylphényl)-1,4'-bipipéridine-1',4'-dicarboxamide [French] [ACD/IUPAC Name]
[1,4']Bipiperidinyl-1',4'-dicarboxylic acid 4'-amide 1'-[(3,4-dimethyl-phenyl)-amide]
1-N-(3,4-dimethylphenyl)-4-piperidin-1-ylpiperidine-1,4-dicarboxamide
925116-01-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 612.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.5±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.30
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 13.32
    ACD/KOC (pH 7.4): 200.39
    Polar Surface Area: 79 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 296.7±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    Subcooled liquid VP: 6.34E-010 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):  27.2
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2010.4 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 :   1.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -16.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5072
   Biowin2 (Non-Linear Model)     :   0.1013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0402
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2508
 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):  8.45E-008 Pa (6.34E-010 mm Hg)
  Log Koa (Koawin est  ): 18.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.5 
       Octanol/air (Koa) model:  1.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7752 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+004
      Log Koc:  4.096 

 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 = 1.379 (BCF = 23.95)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.865E+014  hours   (2.444E+013 days)
    Half-Life from Model Lake : 6.399E+015  hours   (2.666E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       1.07e-008       1.03         1000       
   Water     9.5             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.47e+003 hr

    Click to predict properties on the Chemicalize site


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