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ChemSpider 2D Image | (2E)-1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(4-fluorophenyl)-2-propen-1-one | C18H16FNO

(2E)-1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(4-fluorophenyl)-2-propen-1-one

  • Molecular FormulaC18H16FNO
  • Average mass281.324 Da
  • Monoisotopic mass281.121582 Da
  • ChemSpider ID676395

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,4-Dihydro-1(2H)-chinolinyl)-3-(4-fluorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3,4-Dihydro-1(2H)-quinoléinyl)-3-(4-fluorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(4-fluorophenyl)-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 1-(3,4-dihydro-1(2H)-quinolinyl)-3-(4-fluorophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(3,4-dihydroquinolin-1(2H)-yl)-3-(4-fluorophenyl)prop-2-en-1-one
(2E)-3-(4-fluorophenyl)-1-(1,2,3,4-tetrahydroquinolyl)prop-2-en-1-one
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
1-(3,4-Dihydro-2H-quinolin-1-yl)-3-(4-fluoro-phenyl)-propenone
1-[3-(4-fluorophenyl)acryloyl]-1,2,3,4-tetrahydroquinoline
MFCD01243869

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

BAS 00730254 [DBID]
ZINC00259123 [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: 406.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 199.8±25.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.93
    ACD/KOC (pH 5.5): 1431.56
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.94
    ACD/KOC (pH 7.4): 1431.61
    Polar Surface Area: 20 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 231.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  5.617
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0684
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0415  (months      )
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0041
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4355 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.0955 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.261E+004
      Log Koc:  4.354 

 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 = 2.408 (BCF = 256.1)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.365E+005  hours   (1.819E+004 days)
    Half-Life from Model Lake : 4.761E+006  hours   (1.984E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0108          4.73         1000       
   Water     8.86            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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