ChemSpider 2D Image | 6-Fluoro-4H-1,3-benzodioxine-8-carbaldehyde | C9H7FO3

6-Fluoro-4H-1,3-benzodioxine-8-carbaldehyde

  • Molecular FormulaC9H7FO3
  • Average mass182.148 Da
  • Monoisotopic mass182.037918 Da
  • ChemSpider ID2060127

More details:

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

306934-87-2 [RN]
4H-1,3-Benzodioxin-8-carboxaldehyde, 6-fluoro- [ACD/Index Name]
6-Fluor-4H-1,3-benzodioxin-8-carbaldehyd [German] [ACD/IUPAC Name]
6-fluoro-4H-1,3-benzodioxin-8-carboxaldehyde
6-Fluoro-4H-1,3-benzodioxine-8-carbaldehyde [ACD/IUPAC Name]
6-Fluoro-4H-1,3-benzodioxine-8-carbaldéhyde [French] [ACD/IUPAC Name]
[306934-87-2] [RN]
6-Fluoro-1,3-benzodioxene-8-carbaldehyde
6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
6-fluoro-2H,4H-benzo[e]1,3-dioxane-8-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02677682 [DBID]
ZINC04218930 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 323.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 144.3±22.8 °C
    Index of Refraction: 1.566
    Molar Refractivity: 43.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.93
    ACD/KOC (pH 5.5): 139.10
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.93
    ACD/KOC (pH 7.4): 139.10
    Polar Surface Area: 36 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 134.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00398  (Modified Grain method)
    Subcooled liquid VP: 0.0088 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):  2001
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3471.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-009  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -6.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0800
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7762
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5612
 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):  1.17 Pa (0.0088 mm Hg)
  Log Koa (Koawin est  ): 8.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  7.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.23E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.00562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6566 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000148 (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 = 0.589 (BCF = 3.877)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      514.5  hours   (21.44 days)
    Half-Life from Model Lake :       5726  hours   (238.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.583           8.96         1000       
   Water     38              900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 705 hr

    Click to predict properties on the Chemicalize site


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