ChemSpider 2D Image | N-Cyclooctyl-2-(3-propoxyphenyl)-4-quinolinecarboxamide | C27H32N2O2

N-Cyclooctyl-2-(3-propoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID1382153

More details:

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

4-Quinolinecarboxamide, N-cyclooctyl-2-(3-propoxyphenyl)- [ACD/Index Name]
N-Cyclooctyl-2-(3-propoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-2-(3-propoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Cyclooctyl-2-(3-propoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(3-Propoxy-phenyl)-quinoline-4-carboxylic acid cyclooctylamide
444924-99-6 [RN]
AC1LX83N
AGN-PC-0K8TCG
AKOS003794612
MCULE-5206544186
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15603624 [DBID]
ZINC02089618 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 608.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.0±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 125.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.79
    ACD/LogD (pH 5.5): 6.02
    ACD/BCF (pH 5.5): 22262.71
    ACD/KOC (pH 5.5): 44933.45
    ACD/LogD (pH 7.4): 6.03
    ACD/BCF (pH 7.4): 22443.74
    ACD/KOC (pH 7.4): 45298.82
    Polar Surface Area: 51 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 363.2±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-014  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.001086
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8913
   Biowin2 (Non-Linear Model)     :   0.8842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1663  (months      )
   Biowin4 (Primary Survey Model) :   3.5293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1184
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2409
 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):  3.77E-009 Pa (2.83E-011 mm Hg)
  Log Koa (Koawin est  ): 19.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  795 
       Octanol/air (Koa) model:  1.02E+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 =  83.2372 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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    :  1.155E+006
      Log Koc:  6.062 

 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 = 4.217 (BCF = 1.65e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.516E+010  hours   (3.131E+009 days)
    Half-Life from Model Lake : 8.199E+011  hours   (3.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00189         3.08         1000       
   Water     1.22            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 6.07e+003 hr

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