ChemSpider 2D Image | 1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-heptanone | C23H30N2O

1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-heptanone

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID2112642

More details:

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

1-(2-Methyl-4-phenylamino-3,4-dihydro-2H-quinolin-1-yl)-heptan-1-one
1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-1-heptanon [German] [ACD/IUPAC Name]
1-(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-1-heptanone [French] [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-heptanone [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)heptan-1-one
1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]heptan-1-one
1-[2-methyl-4-(phenylamino)-3,4-dihydro-2H-quinolin-1-yl]heptan-1-one
1-Heptanone, 1-[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]- [ACD/Index Name]
MFCD00182049 [MDL number]
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)heptan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00107997 [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: 542.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.8±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24492.59
    ACD/KOC (pH 5.5): 48013.05
    ACD/LogD (pH 7.4): 6.09
    ACD/BCF (pH 7.4): 24867.13
    ACD/KOC (pH 7.4): 48747.25
    Polar Surface Area: 32 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 326.0±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  0.2493
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.663E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -8.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7936
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0447
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6393 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.476E+005
      Log Koc:  5.541 

 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 = 3.260 (BCF = 1820)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.315E+007  hours   (1.798E+006 days)
    Half-Life from Model Lake : 4.708E+008  hours   (1.962E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0015          2.55         1000       
   Water     7.48            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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