ChemSpider 2D Image | 3-Butoxy-N-[4-(1-piperidinylmethyl)phenyl]benzamide | C23H30N2O2

3-Butoxy-N-[4-(1-piperidinylmethyl)phenyl]benzamide

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID1666064

More details:

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

3-Butoxy-N-[4-(1-piperidinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Butoxy-N-[4-(1-piperidinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
3-Butoxy-N-[4-(1-pipéridinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-butoxy-N-[4-(1-piperidinylmethyl)phenyl]- [ACD/Index Name]
3-Butoxy-N-(4-piperidin-1-ylmethyl-phenyl)-benzamide
3-butoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
3-BUTOXY-N-{4-[(PIPERIDIN-1-YL)METHYL]PHENYL}BENZAMIDE
689761-75-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 450.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.5±25.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 6.36
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 26.76
    ACD/KOC (pH 7.4): 119.24
    Polar Surface Area: 42 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 328.2±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.128
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.9141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3188
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  1.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.8294 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.693E+004
      Log Koc:  4.671 

 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 = 3.434 (BCF = 2714)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+010  hours   (4.89E+008 days)
    Half-Life from Model Lake :  1.28E+011  hours   (5.335E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000129        1.88         1000       
   Water     6.17            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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