ChemSpider 2D Image | 6-Fluoro-4h-1,3-benzodioxine-8-carboxylic acid | C9H7FO4

6-Fluoro-4h-1,3-benzodioxine-8-carboxylic acid

  • Molecular FormulaC9H7FO4
  • Average mass198.148 Da
  • Monoisotopic mass198.032837 Da
  • ChemSpider ID2060123

More details:






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

321309-28-8 [RN]
4H-1,3-Benzodioxin-8-carboxylic acid, 6-fluoro- [ACD/Index Name]
6-Fluor-4H-1,3-benzodioxin-8-carbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-4h-1,3-benzodioxine-8-carboxylic acid [ACD/IUPAC Name]
Acide 6-fluoro-4H-1,3-benzodioxine-8-carboxylique [French] [ACD/IUPAC Name]
[321309-28-8]
2-Fluoroanisole
321-28-8 [RN]
4H-1,3-BENZODIOXIN-8-CARBOXYLICACID, 6-FLUORO-
6-Fluoro-1,3-benzodioxene-8-carboxylic acid
More...

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

SDCCGMLS-0065923.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 376.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 181.7±27.9 °C
Index of Refraction: 1.564
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 135.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000541 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):  2364
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4324.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-011  atm-m3/mole
   Group Method:   2.50E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.636E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -8.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1954
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6942
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7042
 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):  0.0721 Pa (0.000541 mm Hg)
  Log Koa (Koawin est  ): 10.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-005 
       Octanol/air (Koa) model:  0.00592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0015 
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0680 E-12 cm3/molecule-sec
      Half-Life =     0.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.297E+005  hours   (1.374E+004 days)
    Half-Life from Model Lake : 3.596E+006  hours   (1.499E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0282          23.2         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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