ChemSpider 2D Image | N-[4-(4-Methyl-1-piperidinyl)phenyl]benzamide | C19H22N2O

N-[4-(4-Methyl-1-piperidinyl)phenyl]benzamide

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID761876

More details:

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

342013-27-8 [RN]
Benzamide, N-[4-(4-methyl-1-piperidinyl)phenyl]- [ACD/Index Name]
N-[4-(4-Methyl-1-piperidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
N-[4-(4-Methyl-1-piperidinyl)phenyl]benzamide [ACD/IUPAC Name]
N-[4-(4-Méthyl-1-pipéridinyl)phényl]benzamide [French] [ACD/IUPAC Name]
AC1LI0WD
AGN-PC-0JXD6H
AKOS000470481
HMS1584O03
MCULE-4964390192
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00439717 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 392.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 190.9±23.2 °C
    Index of Refraction: 1.610
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 47.52
    ACD/KOC (pH 5.5): 286.29
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 428.23
    ACD/KOC (pH 7.4): 2580.13
    Polar Surface Area: 32 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 260.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-007 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):  1.398
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7404
   Biowin2 (Non-Linear Model)     :   0.7495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9675
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7394 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+004
      Log Koc:  4.098 

 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 = 2.885 (BCF = 767.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.777E+007  hours   (1.574E+006 days)
    Half-Life from Model Lake :  4.12E+008  hours   (1.717E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00125         2.43         1000       
   Water     9.6             900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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