ChemSpider 2D Image | 4'-FLUORO-3,4-(METHYLENEDIOXY)CHALCONE | C16H11FO3

4'-FLUORO-3,4-(METHYLENEDIOXY)CHALCONE

  • Molecular FormulaC16H11FO3
  • Average mass270.255 Da
  • Monoisotopic mass270.069214 Da
  • ChemSpider ID4503115

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-fluorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-fluorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-fluorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-, (2E)- [ACD/Index Name]
4'-FLUORO-3,4-(METHYLENEDIOXY)CHALCONE
7397-23-1 [RN]
MFCD00022993 [MDL number]
(2E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one
More...

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

BIM-0040230.P001 [DBID]
MLS000438905 [DBID]
SMR000112936 [DBID]
ZINC04276684 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 200.9±23.6 °C
Index of Refraction: 1.633
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.21
ACD/KOC (pH 5.5): 1749.98
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.21
ACD/KOC (pH 7.4): 1749.98
Polar Surface Area: 36 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 205.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  124.6
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  905.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -5.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8790
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.4296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9397
 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):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 7.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.3154 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.88
      Log Koc:  1.799 

 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 = 0.412 (BCF = 2.582)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+004  hours   (458.9 days)
    Half-Life from Model Lake : 1.203E+005  hours   (5012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0327          0.95         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.184           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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