Found 98 results

Search term: MF = 'C_{19}H_{15}FO_{3}'
ChemSpider 2D Image | (2E)-1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)-2-propen-1-one | C19H15FO3

(2E)-1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)-2-propen-1-one

  • Molecular FormulaC19H15FO3
  • Average mass310.319 Da
  • Monoisotopic mass310.100525 Da
  • ChemSpider ID4820887

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(5-Fluor-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(5-Fluoro-3-méthyl-1-benzofuran-2-yl)-3-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(5-fluoro-3-methyl-2-benzofuranyl)-3-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
(2E)-1-(5-fluoro-3-methylbenzo[d]furan-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
(E)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
1164486-60-5 [RN]

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

MLS000585335 [DBID]
SMR000204098 [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: 480.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1027.86
ACD/KOC (pH 5.5): 4983.58
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1027.86
ACD/KOC (pH 7.4): 4983.58
Polar Surface Area: 39 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 251.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.877
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88419 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 :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.682E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0168
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   3.3998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2310
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6442
 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):  0.000477 Pa (3.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8176 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.4776 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.893 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.821 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): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.206E+004
      Log Koc:  4.624 

 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 = 2.144 (BCF = 139.2)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.997E+005  hours   (2.499E+004 days)
    Half-Life from Model Lake : 6.542E+006  hours   (2.726E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00811         3.31         1000       
   Water     7.3             1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement