ChemSpider 2D Image | 4-Isopropyl-N-[4-(1-piperidinylmethyl)phenyl]benzamide | C22H28N2O

4-Isopropyl-N-[4-(1-piperidinylmethyl)phenyl]benzamide

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID807451

More details:

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

4-Isopropyl-N-[4-(1-piperidinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Isopropyl-N-[4-(1-piperidinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
4-Isopropyl-N-[4-(1-pipéridinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
4-Isopropyl-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
Benzamide, 4-(1-methylethyl)-N-[4-(1-piperidinylmethyl)phenyl]- [ACD/Index Name]
4-Isopropyl-N-(4-piperidin-1-ylmethyl-phenyl)-benzamide
N-[4-(piperidin-1-ylmethyl)phenyl]-4-(propan-2-yl)benzamide
N-{4-[(PIPERIDIN-1-YL)METHYL]PHENYL}-4-(PROPAN-2-YL)BENZAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.2±26.8 °C
Index of Refraction: 1.602
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 7.39
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 38.77
ACD/KOC (pH 7.4): 167.34
Polar Surface Area: 32 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 304.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-008 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):  0.2358
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6469
   Biowin2 (Non-Linear Model)     :   0.3266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0717  (months      )
   Biowin4 (Primary Survey Model) :   3.2112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4180
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9122 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.189E+004
      Log Koc:  4.715 

 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 = 3.358 (BCF = 2281)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.015E+008  hours   (3.339E+007 days)
    Half-Life from Model Lake : 8.743E+009  hours   (3.643E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000192        2.11         1000       
   Water     5.04            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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