Found 1 result

Search term: GZFPQXJQYMPXFM-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenoxy)butanamide | C18H18FNO4

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenoxy)butanamide

  • Molecular FormulaC18H18FNO4
  • Average mass331.338 Da
  • Monoisotopic mass331.121979 Da
  • ChemSpider ID17527628

More details:

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

Butanamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenoxy)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenoxy)butanamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophénoxy)butanamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorphenoxy)butanamid [German] [ACD/IUPAC Name]
905757-06-4 [RN]
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-fluoro-phenoxy)-butyramide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 521.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.3±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.46
    ACD/KOC (pH 5.5): 1271.49
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.46
    ACD/KOC (pH 7.4): 1271.51
    Polar Surface Area: 57 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 257.4±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-007 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):  150.1
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7818.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -9.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9303  (months      )
   Biowin4 (Primary Survey Model) :   3.6462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1300
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 11.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  0.0764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1785 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.829 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.1
      Log Koc:  2.504 

 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 = 0.858 (BCF = 7.205)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+008  hours   (5.396E+006 days)
    Half-Life from Model Lake : 1.413E+009  hours   (5.886E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.000498        0.837        1000       
   Water     22.8            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement