ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-nitrobenzoyl)-4-piperidinecarboxamide | C23H27N3O6

N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-nitrobenzoyl)-4-piperidinecarboxamide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2213007

More details:

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

4-Piperidinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrobenzoyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-nitrobenzoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-nitrobenzoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-(4-nitrobenzoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.4±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.49
ACD/KOC (pH 5.5): 447.86
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.49
ACD/KOC (pH 7.4): 447.86
Polar Surface Area: 114 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 351.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-014  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  10.04
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.489E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9711
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7544  (months      )
   Biowin4 (Primary Survey Model) :   3.5990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0017
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5213
 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):  1.25E-009 Pa (9.39E-012 mm Hg)
  Log Koa (Koawin est  ): 17.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+003 
       Octanol/air (Koa) model:  9.84E+004 
   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 =  94.9769 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 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    :  3.326E+004
      Log Koc:  4.522 

 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 = 0.954 (BCF = 9.005)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+014  hours   (5.953E+012 days)
    Half-Life from Model Lake : 1.559E+015  hours   (6.495E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.06e-005       2.7          1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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