ChemSpider 2D Image | 6-Fluoro-3-formylchromone | C10H5FO3

6-Fluoro-3-formylchromone

  • Molecular FormulaC10H5FO3
  • Average mass192.143 Da
  • Monoisotopic mass192.022278 Da
  • ChemSpider ID600290

More details:

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

4H-1-Benzopyran-3-carboxaldehyde, 6-fluoro-4-oxo- [ACD/Index Name]
69155-76-6 [RN]
6-Fluor-4-oxo-4H-chromen-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Fluoro-3-formylchromone
6-Fluoro-4-oxo-4H-chromene-3-carbaldehyde [ACD/IUPAC Name]
6-Fluoro-4-oxo-4H-chromène-3-carbaldéhyde [French] [ACD/IUPAC Name]
6-fluoro-4-oxochromene-3-carbaldehyde
6-Fluorochromone-3-carboxaldehyde
[69155-76-6] [RN]
2107-76-8 [RN]
More...

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

MFCD00139060 [DBID]
543624_ALDRICH [DBID]
AIDS337630 [DBID]
AIDS-337630 [DBID]
CCRIS 4693 [DBID]
ZINC00057963 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 313.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 138.9±22.8 °C
Index of Refraction: 1.658
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.21
ACD/KOC (pH 5.5): 97.38
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.21
ACD/KOC (pH 7.4): 97.38
Polar Surface Area: 43 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 125.9±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  6681
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5244.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -7.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2694
   Biowin2 (Non-Linear Model)     :   0.2182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8355  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9131
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3850
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 8.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8358 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140000 E-17 cm3/molecule-sec
      Half-Life =     8.186 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.75
      Log Koc:  1.106 

 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 = -0.768 (BCF = 0.1705)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+006  hours   (6.193E+004 days)
    Half-Life from Model Lake : 1.622E+007  hours   (6.757E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00698         7.3          1000       
   Water     40.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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