ChemSpider 2D Image | (2E)-3-(4-Fluorophenyl)-1-(1-naphthyl)-2-propen-1-one | C19H13FO

(2E)-3-(4-Fluorophenyl)-1-(1-naphthyl)-2-propen-1-one

  • Molecular FormulaC19H13FO
  • Average mass276.304 Da
  • Monoisotopic mass276.095032 Da
  • ChemSpider ID4863726
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Fluorophenyl)-1-(1-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Fluorophényl)-1-(1-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Fluorphenyl)-1-(1-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-fluorophenyl)-1-(1-naphthalenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-FLUOROPHENYL)-1-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE
(2E)-3-(4-fluorophenyl)-1-naphthylprop-2-en-1-one

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

ZINC05669589 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 439.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 205.5±16.8 °C
Index of Refraction: 1.667
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1253.31
ACD/KOC (pH 5.5): 5743.65
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1253.31
ACD/KOC (pH 7.4): 5743.65
Polar Surface Area: 17 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 228.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-007  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  0.8451
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51331 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.349E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1872
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1591  (months      )
   Biowin4 (Primary Survey Model) :   3.4403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7526
 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):  0.00111 Pa (8.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0887 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7266 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.3866 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.892 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): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.592E+004
      Log Koc:  4.819 

 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 = 2.336 (BCF = 216.8)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.687E+004  hours   (1536 days)
    Half-Life from Model Lake : 4.023E+005  hours   (1.676E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0517          4.98         1000       
   Water     7.44            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  24.2            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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