ChemSpider 2D Image | N,N-Diphenyl-2-(1-piperidinylcarbonyl)benzamide | C25H24N2O2

N,N-Diphenyl-2-(1-piperidinylcarbonyl)benzamide

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID893226

More details:

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

Benzamide, N,N-diphenyl-2-(1-piperidinylcarbonyl)- [ACD/Index Name]
N,N-Diphenyl-2-(1-piperidinylcarbonyl)benzamid [German] [ACD/IUPAC Name]
N,N-Diphenyl-2-(1-piperidinylcarbonyl)benzamide [ACD/IUPAC Name]
N,N-Diphényl-2-(1-pipéridinylcarbonyl)benzamide [French] [ACD/IUPAC Name]
N,N-diphenyl-2-(piperidine-1-carbonyl)benzamide
350700-24-2 [RN]
AC1LKA1B
AGN-PC-0JZPKO
CHEMBL1900653
N,N-diphenyl[2-(piperidylcarbonyl)phenyl]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2143/0089965 [DBID]
AG-205/32705014 [DBID]
EU-0085599 [DBID]
MLS000703002 [DBID]
SMR000225650 [DBID]
TimTec1_005913 [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: 585.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 258.5±20.2 °C
    Index of Refraction: 1.644
    Molar Refractivity: 115.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.77
    ACD/KOC (pH 5.5): 2189.48
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.77
    ACD/KOC (pH 7.4): 2189.48
    Polar Surface Area: 41 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 318.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  3.406
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2410
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0353
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7994
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2417 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.366 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    :  5.985E+004
      Log Koc:  4.777 

 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 = 2.050 (BCF = 112.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.628E+007  hours   (2.345E+006 days)
    Half-Life from Model Lake : 6.139E+008  hours   (2.558E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0851          4.73         1000       
   Water     14.2            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  1.22            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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