ChemSpider 2D Image | 2-(4-Fluorophenyl)-2,3-dihydro-4H-chromen-4-one | C15H11FO2

2-(4-Fluorophenyl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC15H11FO2
  • Average mass242.245 Da
  • Monoisotopic mass242.074310 Da
  • ChemSpider ID9207232

More details:

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

2-(4-Fluorophenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-Fluorophényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(4-fluorophenyl)-2,3-dihydro- [ACD/Index Name]
1840-02-4 [RN]
2-(4-Fluorophenyl)chroman-4-one
4'-(Fluoro)flavanone
4h-1-benzopyran-4-one,2-(4-fluorophenyl)-2,3-dihydro-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 383.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 179.2±22.8 °C
Index of Refraction: 1.587
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.20
ACD/KOC (pH 5.5): 1848.76
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.20
ACD/KOC (pH 7.4): 1848.76
Polar Surface Area: 26 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 192.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00011 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):  28.02
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0390
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2282
 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):  0.0147 Pa (0.00011 mm Hg)
  Log Koa (Koawin est  ): 9.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.000752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00733 
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.0567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5562 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2390
      Log Koc:  3.378 

 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 = 1.137 (BCF = 13.71)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.781E+004  hours   (1576 days)
    Half-Life from Model Lake : 4.126E+005  hours   (1.719E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.055           3.69         1000       
   Water     12              1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.983           1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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