ChemSpider 2D Image | 3,4-Dimethoxy-4'-fluorochalcone | C17H15FO3

3,4-Dimethoxy-4'-fluorochalcone

  • Molecular FormulaC17H15FO3
  • Average mass286.298 Da
  • Monoisotopic mass286.100525 Da
  • ChemSpider ID4642915

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dimethoxyphenyl)-1-(4-fluorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-1-(4-fluorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-1-(4-fluorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
28081-14-3 [RN]
2-Propen-1-one, 3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-, (2E)- [ACD/Index Name]
3,4-Dimethoxy-4'-fluorochalcone
MFCD01901414 [MDL number]
(2E)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
(E)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
1-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

524239_ALDRICH [DBID]
ZINC04283227 [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: 431.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 207.2±23.6 °C
Index of Refraction: 1.579
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.12
ACD/KOC (pH 5.5): 1615.96
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.12
ACD/KOC (pH 7.4): 1615.96
Polar Surface Area: 36 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 242.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-005 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):  15.03
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6475 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 :   9.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0719
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0208  (months      )
   Biowin4 (Primary Survey Model) :   3.5801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4567
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1740
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  0.0201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1137 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.7737 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.122 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.932 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): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3008
      Log Koc:  3.478 

 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 = 1.157 (BCF = 14.36)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+006  hours   (4.363E+004 days)
    Half-Life from Model Lake : 1.142E+007  hours   (4.76E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00454         5.04         1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.807           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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