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ChemSpider 2D Image | 2-(4-Chlorophenyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone | C17H16ClNO

2-(4-Chlorophenyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC17H16ClNO
  • Average mass285.768 Da
  • Monoisotopic mass285.092041 Da
  • ChemSpider ID790315

More details:

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

2-(4-Chlorophényl)-1-(3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-(3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenyl)-1-(3,4-dihydro-1(2H)-quinolinyl)- [ACD/Index Name]
1-[(4-chlorophenyl)acetyl]-1,2,3,4-tetrahydroquinoline
2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one
2-(4-chlorophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
2-(4-Chloro-phenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone
2-(4-chlorophenyl)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12096212 [DBID]
ZINC00483403 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 501.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.2±28.2 °C
    Index of Refraction: 1.614
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1480.23
    ACD/KOC (pH 5.5): 6470.15
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1480.29
    ACD/KOC (pH 7.4): 6470.40
    Polar Surface Area: 20 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 231.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-006 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):  3.806
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7486
   Biowin2 (Non-Linear Model)     :   0.6858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1571  (months      )
   Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3811
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7709 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 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 = 2.538 (BCF = 345)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+005  hours   (8434 days)
    Half-Life from Model Lake : 2.208E+006  hours   (9.201E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0237          10.4         1000       
   Water     8.66            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.21            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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