ChemSpider 2D Image | 2-(4-Methylphenyl)-N-undecyl-4-quinolinecarboxamide | C28H36N2O

2-(4-Methylphenyl)-N-undecyl-4-quinolinecarboxamide

  • Molecular FormulaC28H36N2O
  • Average mass416.598 Da
  • Monoisotopic mass416.282776 Da
  • ChemSpider ID4261091

More details:

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

2-(4-Methylphenyl)-N-undecyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Méthylphényl)-N-undécyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Methylphenyl)-N-undecyl-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-methylphenyl)-N-undecyl- [ACD/Index Name]
[2-(4-methylphenyl)(4-quinolyl)]-N-undecylcarboxamide
2-(4-methylphenyl)-N-undecylquinoline-4-carboxamide
2-p-Tolyl-quinoline-4-carboxylic acid undecylamide
MFCD03385429

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

Density: 1.0±0.1 g/cm3
Boiling Point: 588.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±26.8 °C
Index of Refraction: 1.565
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 8.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1142719.25
ACD/LogD (pH 7.4): 8.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1147310.38
Polar Surface Area: 42 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 403.7±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) =  8.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  0.0001145
       log Kow used: 8.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00072499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.314E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.58  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9225
   Biowin2 (Non-Linear Model)     :   0.9007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2093
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0998
 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):  6.03E-009 Pa (4.52E-011 mm Hg)
  Log Koa (Koawin est  ): 19.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  498 
       Octanol/air (Koa) model:  2.55E+006 
   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 =  35.1295 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.654 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    :  2.364E+007
      Log Koc:  7.374 

 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 = 1.151 (BCF = 14.16)
       log Kow used: 8.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+009  hours   (5.563E+007 days)
    Half-Life from Model Lake : 1.457E+010  hours   (6.069E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0439          7.31         1000       
   Water     1.73            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  63.3            8.1e+003     0          
     Persistence Time: 3.6e+003 hr

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