ChemSpider 2D Image | N-[4-(Dodecanoylamino)phenyl]nicotinamide | C24H33N3O2

N-[4-(Dodecanoylamino)phenyl]nicotinamide

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID2384860

More details:






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

3-Pyridinecarboxamide, N-[4-[(1-oxododecyl)amino]phenyl]- [ACD/Index Name]
N-[4-(Dodecanoylamino)phenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[4-(Dodecanoylamino)phenyl]nicotinamide [ACD/IUPAC Name]
N-[4-(Dodecanoylamino)phényl]nicotinamide [French] [ACD/IUPAC Name]
337935-65-6 [RN]
AC1MJ5GK
AGN-PC-0KPNJT
AKOS000573806
MCULE-6090678320
MFCD02048588
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40749505 [DBID]
BAS 01434058 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.4±24.6 °C
Index of Refraction: 1.579
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16534.75
ACD/KOC (pH 5.5): 36360.86
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16598.38
ACD/KOC (pH 7.4): 36500.78
Polar Surface Area: 71 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 359.7±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-014  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.06191
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -11.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5594
 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):  3.05E-009 Pa (2.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  983 
       Octanol/air (Koa) model:  4.12E+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 =  23.3821 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.489 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    :  2.388E+005
      Log Koc:  5.378 

 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 = 2.557 (BCF = 360.9)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+010  hours   (9.821E+008 days)
    Half-Life from Model Lake : 2.571E+011  hours   (1.071E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0157          11           1000       
   Water     5.41            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  36.6            8.1e+003     0          
     Persistence Time: 2.71e+003 hr




                    

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