ChemSpider 2D Image | 2-Methyl-N-[2-(1-piperidinylcarbonyl)phenyl]benzamide | C20H22N2O2

2-Methyl-N-[2-(1-piperidinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID644754

More details:






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

2-Methyl-N-[2-(1-piperidinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-[2-(1-piperidinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
2-Méthyl-N-[2-(1-pipéridinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-N-[2-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
2-methyl-N-[2-(piperidin-1-ylcarbonyl)phenyl]benzamide
2-Methyl-N-[2-(piperidine-1-carbonyl)-phenyl]-benzamide
2-METHYL-N-[2-(PIPERIDINE-1-CARBONYL)PHENYL]BENZAMIDE
309952-22-5 [RN]
SXMZKOCBMVTJPW-UHFFFAOYSA-N

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

BAS 01533101 [DBID]
BIM-0008159.P001 [DBID]
CBMicro_008300 [DBID]
EU-0073225 [DBID]
ZINC00168832 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±26.8 °C
Index of Refraction: 1.628
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.28
ACD/KOC (pH 5.5): 1940.88
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.28
ACD/KOC (pH 7.4): 1940.88
Polar Surface Area: 49 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 269.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-011  (Modified Grain method)
    Subcooled liquid VP: 7.2E-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):  3.741
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0690
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2121
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0349
 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):  9.6E-007 Pa (7.2E-009 mm Hg)
  Log Koa (Koawin est  ): 13.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7545 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2514
      Log Koc:  3.400 

 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 = 2.351 (BCF = 224.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+008  hours   (1.002E+007 days)
    Half-Life from Model Lake : 2.624E+009  hours   (1.093E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00558         5.74         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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