ChemSpider 2D Image | N-(Adamantan-1-yl)-2-(4-ethylphenyl)-4-quinolinecarboxamide | C28H30N2O

N-(Adamantan-1-yl)-2-(4-ethylphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC28H30N2O
  • Average mass410.551 Da
  • Monoisotopic mass410.235809 Da
  • ChemSpider ID4263750

More details:

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

4-Quinolinecarboxamide, 2-(4-ethylphenyl)-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-(4-ethylphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-(4-éthylphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-(4-ethylphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-(4-ethylphenyl)quinoline-4-carboxamide
2-(4-ethylphenyl)-N-(tricyclo[3.3.1.13,7]dec-1-yl)quinoline-4-carboxamide
2-(4-Ethyl-phenyl)-quinoline-4-carboxylic acid adamantan-1-ylamide
549491-62-5 [RN]
N-(1-adamantyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
N-adamantanyl[2-(4-ethylphenyl)(4-quinolyl)]carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 606.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.3±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 124.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.65
    ACD/LogD (pH 5.5): 6.19
    ACD/BCF (pH 5.5): 29987.89
    ACD/KOC (pH 5.5): 55669.39
    ACD/LogD (pH 7.4): 6.20
    ACD/BCF (pH 7.4): 30123.81
    ACD/KOC (pH 7.4): 55921.72
    Polar Surface Area: 42 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 337.4±5.0 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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  0.001787
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -11.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6330
   Biowin2 (Non-Linear Model)     :   0.2182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9507  (months      )
   Biowin4 (Primary Survey Model) :   3.2389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1407
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7280
 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):  7E-009 Pa (5.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  1.3E+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 =  38.0471 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.373 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    :  4.296E+006
      Log Koc:  6.633 

 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 = 4.505 (BCF = 3.196e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+010  hours   (6.445E+008 days)
    Half-Life from Model Lake : 1.687E+011  hours   (7.03E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00466         6.75         1000       
   Water     1.26            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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