ChemSpider 2D Image | N-(4-Methylphenyl)-5-oxo-5-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]pentanamide | C26H35N3O5

N-(4-Methylphenyl)-5-oxo-5-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]pentanamide

  • Molecular FormulaC26H35N3O5
  • Average mass469.573 Da
  • Monoisotopic mass469.257660 Da
  • ChemSpider ID21363070

More details:

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

1-Piperazinepentanamide, N-(4-methylphenyl)-δ-oxo-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
N-(4-Methylphenyl)-5-oxo-5-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]pentanamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-5-oxo-5-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]pentanamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-5-oxo-5-[4-(2,3,4-triméthoxybenzyl)-1-pipérazinyl]pentanamide [French] [ACD/IUPAC Name]
1010881-18-1 [RN]
5-Oxo-5-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-yl]-pentanoic acid p-tolylamide
N-(4-methylphenyl)-5-oxo-5-[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]pentanamide
N-(4-methylphenyl)-5-oxo-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 658.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.0±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 131.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 29.42
    ACD/KOC (pH 5.5): 345.21
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.53
    ACD/KOC (pH 7.4): 534.31
    Polar Surface Area: 80 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 396.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-015  (Modified Grain method)
    Subcooled liquid VP: 5.74E-012 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):  17.48
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.174E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -17.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1894
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5490  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3327
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4330
 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):  7.65E-010 Pa (5.74E-012 mm Hg)
  Log Koa (Koawin est  ): 19.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E+003 
       Octanol/air (Koa) model:  1.17E+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 = 328.4652 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.446 Min
   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    :  1.148E+005
      Log Koc:  5.060 

 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 = 0.929 (BCF = 8.488)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+016  hours   (7.82E+014 days)
    Half-Life from Model Lake : 2.047E+017  hours   (8.531E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       8.47e-008       0.781        1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement