ChemSpider 2D Image | 4-Fluoro-1,3-benzodioxole | C7H5FO2

4-Fluoro-1,3-benzodioxole

  • Molecular FormulaC7H5FO2
  • Average mass140.112 Da
  • Monoisotopic mass140.027359 Da
  • ChemSpider ID14343993

More details:






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

1,3-Benzodioxole, 4-fluoro- [ACD/Index Name]
4-Fluor-1,3-benzodioxol [German] [ACD/IUPAC Name]
4-Fluoro-1,3-benzodioxole [ACD/IUPAC Name]
4-Fluoro-1,3-benzodioxole [French] [ACD/IUPAC Name]
[943830-74-8]
1,2-methyl enedioxy-3-fluorobenzene
1,2-methylenedioxy-3-fluorobenzene
3-Fluro-1,2-methylenedioxybenzene
4-Fluoro-2H-1,3-benzodioxole
4-Fluorobenzo[d][1,3]dioxole
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 170.9±29.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 63.3±20.2 °C
Index of Refraction: 1.531
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.57
ACD/KOC (pH 5.5): 303.11
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.57
ACD/KOC (pH 7.4): 303.11
Polar Surface Area: 18 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 104.8±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.719  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  991.8
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-006  atm-m3/mole
   Group Method:   1.99E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -3.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1347
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7475
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7858
 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):  87.2 Pa (0.654 mm Hg)
  Log Koa (Koawin est  ): 5.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-008 
       Octanol/air (Koa) model:  1.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  1.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4880 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.21
      Log Koc:  1.931 

 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 = 1.037 (BCF = 10.88)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.211  hours
    Half-Life from Model Lake :      112.5  hours   (4.686 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.72  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.70  percent
    Total to Air:               98.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12              10.1         1000       
   Water     85.9            900          1000       
   Soil      1.68            1.8e+003     1000       
   Sediment  0.471           8.1e+003     0          
     Persistence Time: 91 hr




                    

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