ChemSpider 2D Image | TCMDC-125689 | C24H32N4O4

TCMDC-125689

  • Molecular FormulaC24H32N4O4
  • Average mass440.535 Da
  • Monoisotopic mass440.242371 Da
  • ChemSpider ID17322993

More details:

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

4-{[3-(3,5-Dimethyl-1-piperidinyl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-{[3-(3,5-Dimethyl-1-piperidinyl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide [ACD/IUPAC Name]
4-{[3-(3,5-Diméthyl-1-pipéridinyl)propyl]amino}-N-(3-méthoxyphényl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
4-{[3-(3,5-Dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide
Benzamide, 4-[[3-(3,5-dimethyl-1-piperidinyl)propyl]amino]-N-(3-methoxyphenyl)-3-nitro- [ACD/Index Name]
TCMDC-125689
GNF-PF-4453
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.721098866 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.1±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 12.21
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 33.03
ACD/KOC (pH 7.4): 106.73
Polar Surface Area: 99 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 370.1±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-022  (Modified Grain method)
    Subcooled liquid VP: 4.87E-019 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):  14.65
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.235E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -26.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4404
   Biowin2 (Non-Linear Model)     :   0.0793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2403
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4540
 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):  6.49E-017 Pa (4.87E-019 mm Hg)
  Log Koa (Koawin est  ): 28.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+010 
       Octanol/air (Koa) model:  1.59E+016 
   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 = 263.8470 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.188 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    :  4.662E+005
      Log Koc:  5.669 

 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 = 1.158 (BCF = 14.38)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+025  hours   (5.274E+023 days)
    Half-Life from Model Lake : 1.381E+026  hours   (5.753E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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-009       0.973        1000       
   Water     13.8            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

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