ChemSpider 2D Image | 1'-[2-(2-Biphenylylamino)-2-oxoethyl]-1,4'-bipiperidine-4'-carboxamide | C25H32N4O2

1'-[2-(2-Biphenylylamino)-2-oxoethyl]-1,4'-bipiperidine-4'-carboxamide

  • Molecular FormulaC25H32N4O2
  • Average mass420.547 Da
  • Monoisotopic mass420.252533 Da
  • ChemSpider ID1052029

More details:

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

[1,4'-Bipiperidine]-1'-acetamide, 4'-(aminocarbonyl)-N-[1,1'-biphenyl]-2-yl- [ACD/Index Name]
1'-[2-(2-Biphenylylamino)-2-oxoethyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[2-(2-Biphenylylamino)-2-oxoethyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[2-(2-Biphénylylamino)-2-oxoéthyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
1'-[2-(biphenyl-2-ylamino)-2-oxoethyl]-1,4'-bipiperidine-4'-carboxamide
1-[2-oxo-2-(2-phenylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
717831-51-1 [RN]

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

MLS000066506 [DBID]
SMR000081583 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 640.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.9±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 2.72
    ACD/KOC (pH 5.5): 28.01
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 55.11
    ACD/KOC (pH 7.4): 566.43
    Polar Surface Area: 79 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 349.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-012 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):  34.7
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6643.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.376E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -15.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5013
   Biowin2 (Non-Linear Model)     :   0.1245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4617  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4784
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 17.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  6.81E+004 
   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 = 208.7084 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  3.149E+005
      Log Koc:  5.498 

 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 = 0.939 (BCF = 8.69)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+014  hours   (4.204E+012 days)
    Half-Life from Model Lake : 1.101E+015  hours   (4.586E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       6.87e-005       1.23         1000       
   Water     19.9            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 3.38e+003 hr

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