ChemSpider 2D Image | 1-Azepanyl[2-(4-ethylphenyl)-3-methyl-4-quinolinyl]methanone | C25H28N2O

1-Azepanyl[2-(4-ethylphenyl)-3-methyl-4-quinolinyl]methanone

  • Molecular FormulaC25H28N2O
  • Average mass372.503 Da
  • Monoisotopic mass372.220154 Da
  • ChemSpider ID1660352

More details:

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

1-Azepanyl[2-(4-ethylphenyl)-3-methyl-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
1-Azépanyl[2-(4-éthylphényl)-3-méthyl-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
1-Azepanyl[2-(4-ethylphenyl)-3-methyl-4-quinolinyl]methanone [ACD/IUPAC Name]
Methanone, [2-(4-ethylphenyl)-3-methyl-4-quinolinyl](hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
4-(1-azepanylcarbonyl)-2-(4-ethylphenyl)-3-methylquinoline
4-(AZEPANE-1-CARBONYL)-2-(4-ETHYLPHENYL)-3-METHYLQUINOLINE
713117-56-7 [RN]
azepan-1-yl[2-(4-ethylphenyl)-3-methylquinolin-4-yl]methanone
azepan-1-yl-[2-(4-ethylphenyl)-3-methylquinolin-4-yl]methanone
Azepan-1-yl-[2-(4-ethyl-phenyl)-3-methyl-quinolin-4-yl]-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02867726 [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: 564.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6574.16
    ACD/KOC (pH 5.5): 18661.48
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6758.39
    ACD/KOC (pH 7.4): 19184.43
    Polar Surface Area: 33 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 334.0±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  0.02905
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8897
   Biowin2 (Non-Linear Model)     :   0.8270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0992
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7884
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7667 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.831E+006
      Log Koc:  6.452 

 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 = 3.981 (BCF = 9580)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.871E+009  hours   (2.029E+008 days)
    Half-Life from Model Lake : 5.314E+010  hours   (2.214E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00033         5.16         1000       
   Water     2.22            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

    Click to predict properties on the Chemicalize site


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