ChemSpider 2D Image | N-{2-[(Dimethylamino)methyl]benzyl}-2-(4-methyl-1-piperidinyl)-5-nitrobenzamide | C23H30N4O3

N-{2-[(Dimethylamino)methyl]benzyl}-2-(4-methyl-1-piperidinyl)-5-nitrobenzamide

  • Molecular FormulaC23H30N4O3
  • Average mass410.509 Da
  • Monoisotopic mass410.231781 Da
  • ChemSpider ID6442618

More details:






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

Benzamide, N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(4-methyl-1-piperidinyl)-5-nitro- [ACD/Index Name]
N-{2-[(Dimethylamino)methyl]benzyl}-2-(4-methyl-1-piperidinyl)-5-nitrobenzamid [German] [ACD/IUPAC Name]
N-{2-[(Dimethylamino)methyl]benzyl}-2-(4-methyl-1-piperidinyl)-5-nitrobenzamide [ACD/IUPAC Name]
N-{2-[(Diméthylamino)méthyl]benzyl}-2-(4-méthyl-1-pipéridinyl)-5-nitrobenzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 572.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 30.54
ACD/KOC (pH 7.4): 175.09
Polar Surface Area: 81 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 351.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-010 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):  0.05139
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.060E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -15.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0467
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7011
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4576
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 20.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  3.72E+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 = 136.4415 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 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    :  7.899E+004
      Log Koc:  4.898 

 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 = 3.195 (BCF = 1567)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.412E+013  hours   (2.672E+012 days)
    Half-Life from Model Lake : 6.995E+014  hours   (2.915E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       1.63e-007       1.88         1000       
   Water     2.8             4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.63e+003 hr




                    

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