ChemSpider 2D Image | Methyl 3-({4-[(4-benzyl-1-piperidinyl)methyl]benzoyl}amino)-4-methylbenzoate | C29H32N2O3

Methyl 3-({4-[(4-benzyl-1-piperidinyl)methyl]benzoyl}amino)-4-methylbenzoate

  • Molecular FormulaC29H32N2O3
  • Average mass456.576 Da
  • Monoisotopic mass456.241302 Da
  • ChemSpider ID2189473

More details:

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

3-({4-[(4-Benzyl-1-pipéridinyl)méthyl]benzoyl}amino)-4-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-[[4-[[4-(phenylmethyl)-1-piperidinyl]methyl]benzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-({4-[(4-benzyl-1-piperidinyl)methyl]benzoyl}amino)-4-methylbenzoate [ACD/IUPAC Name]
Methyl 3-({4-[(4-benzylpiperidin-1-yl)methyl]benzoyl}amino)-4-methylbenzoate
Methyl-3-({4-[(4-benzyl-1-piperidinyl)methyl]benzoyl}amino)-4-methylbenzoat [German] [ACD/IUPAC Name]
3-[4-(4-Benzyl-piperidin-1-ylmethyl)-benzoylamino]-4-methyl-benzoic acid methyl ester
methyl 3-[({4-[(4-benzylpiperidin-1-yl)methyl]phenyl}carbonyl)amino]-4-methylbenzoate
METHYL 3-{4-[(4-BENZYLPIPERIDIN-1-YL)METHYL]BENZAMIDO}-4-METHYLBENZOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 14.91
ACD/KOC (pH 5.5): 40.62
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 641.87
ACD/KOC (pH 7.4): 1748.52
Polar Surface Area: 59 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 387.2±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.78E-011 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):  0.007517
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.861E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -13.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9467
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8937  (months      )
   Biowin4 (Primary Survey Model) :   3.2032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1402
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5828
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 19.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  1.61E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6212 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.556E+005
      Log Koc:  5.745 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.039 (BCF = 1.093e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+012  hours   (9.91E+010 days)
    Half-Life from Model Lake : 2.595E+013  hours   (1.081E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.000123        2.2          1000       
   Water     2.08            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.8            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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