ChemSpider 2D Image | 1-(4-Biphenylylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-4-piperidinecarboxamide | C27H32N2O2

1-(4-Biphenylylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-4-piperidinecarboxamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID923510

More details:






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

1-(4-Biphenylylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Biphenylylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(4-Biphénylylcarbonyl)-N-[2-(1-cyclohexén-1-yl)éthyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-([1,1'-biphenyl]-4-ylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]

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

BAS 06168571 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 658.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.2±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1708.34
ACD/KOC (pH 5.5): 7169.27
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1708.34
ACD/KOC (pH 7.4): 7169.27
Polar Surface Area: 49 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 370.2±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.75E-011 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):  0.05707
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0976
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1922  (months      )
   Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8826
 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):  2.33E-009 Pa (1.75E-011 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  1.06E+003 
   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 = 145.4403 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.106E+006
      Log Koc:  6.324 

 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 = 3.472 (BCF = 2962)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.02E+008  hours   (3.342E+007 days)
    Half-Life from Model Lake : 8.749E+009  hours   (3.645E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00776         0.469        1000       
   Water     5.91            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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