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Search term: MF = 'C_{16}H_{11}FO_{2}'
ChemSpider 2D Image | 6-Fluoro-4-methyl-3-phenylcoumarin | C16H11FO2

6-Fluoro-4-methyl-3-phenylcoumarin

  • Molecular FormulaC16H11FO2
  • Average mass254.256 Da
  • Monoisotopic mass254.074310 Da
  • ChemSpider ID2058799

More details:

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

288399-91-7 [RN]
2H-1-Benzopyran-2-one, 6-fluoro-4-methyl-3-phenyl- [ACD/Index Name]
6-Fluor-4-methyl-3-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Fluoro-4-methyl-3-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Fluoro-4-méthyl-3-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-Fluoro-4-methyl-3-phenylcoumarin
2H-1-BENZOPYRAN-2-ONE,6-FLUORO-4-METHYL-3-PHENYL-
6-fluoro-4-methyl-3-phenylchromen-2-one
MFCD03094365 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 195.1±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1460.67
ACD/KOC (pH 5.5): 6408.93
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1460.67
ACD/KOC (pH 7.4): 6408.93
Polar Surface Area: 26 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 201.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  33.17
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -2.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9288
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4488
 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):  0.00209 Pa (1.57E-005 mm Hg)
  Log Koa (Koawin est  ): 6.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  3.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0492 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  2.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0272 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.504002 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.986 Min
   Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9343
      Log Koc:  3.971 

 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 = 1.851 (BCF = 71)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.92  hours   (1.247 days)
    Half-Life from Model Lake :      460.1  hours   (19.17 days)

 Removal In Wastewater Treatment:
    Total removal:              10.92  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.14  percent
    Total to Air:                1.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0433          0.367        1000       
   Water     23.4            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.709           3.24e+003    0          
     Persistence Time: 447 hr

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