ChemSpider 2D Image | (2Z)-2-(2-Chloro-6-fluorobenzylidene)-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3(2H)-one | C18H15ClFNO3

(2Z)-2-(2-Chloro-6-fluorobenzylidene)-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC18H15ClFNO3
  • Average mass347.768 Da
  • Monoisotopic mass347.072449 Da
  • ChemSpider ID1500542

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(2-Chlor-6-fluorbenzyliden)-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(2-Chloro-6-fluorobenzylidene)-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(2-Chloro-6-fluorobenzylidène)-7-[(diméthylamino)méthyl]-6-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-[(2-chloro-6-fluorophenyl)methylene]-7-[(dimethylamino)methyl]-6-hydroxy-, (2Z)- [ACD/Index Name]
7-benzofuranmethanaminium, 2-[(2-chloro-6-fluorophenyl)methylene]-2,3-dihydro-6-hydroxy-N,N-dimethyl-3-oxo-, inner salt, (2Z)-
(2Z)-2-(2-chloro-6-fluorobenzylidene)-7-[(dimethylammonio)methyl]-3-oxo-2,3-dihydro-1-benzofuran-6-olate
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-(dimethylaminomethyl)-6-hydroxy-1-benzofuran-3-one
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
(Z)-2-(2-chloro-6-fluorobenzylidene)-7-((dimethylamino)methyl)-6-hydroxybenzofuran-3(2H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 514.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 264.9±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.28
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 3.23
    ACD/KOC (pH 7.4): 26.09
    Polar Surface Area: 50 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 245.0±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-008 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):  198
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3611
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5381  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4913
 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):  7.15E-006 Pa (5.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7708 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.022 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.576E+004
      Log Koc:  4.411 

 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 = 1.252 (BCF = 17.87)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.666E+010  hours   (3.611E+009 days)
    Half-Life from Model Lake : 9.453E+011  hours   (3.939E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       4.92e-007       0.633        1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.711           3.89e+004    0          
     Persistence Time: 7.75e+003 hr

    Click to predict properties on the Chemicalize site


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