ChemSpider 2D Image | (2Z)-2-(4-Chlorobenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one | C15H9ClO3

(2Z)-2-(4-Chlorobenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC15H9ClO3
  • Average mass272.683 Da
  • Monoisotopic mass272.024017 Da
  • ChemSpider ID641555

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(4-Chlorbenzyliden)-6-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(4-Chlorobenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(4-Chlorobenzylidène)-6-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
(2Z)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
139276-14-5 [RN]
3(2H)-Benzofuranone, 2-[(4-chlorophenyl)methylene]-6-hydroxy-, (2Z)- [ACD/Index Name]
(2Z)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
(Z)-2-(4-chlorobenzylidene)-6-hydroxybenzofuran-3(2H)-one
2-[(4-chlorophenyl)methylene]-6-hydroxybenzo[b]furan-3-one
3(2H)-benzofuranone, 2-[(4-chlorophenyl)methylene]-6-hydroxy-, (2Z)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS141435 [DBID]
AIDS-141435 [DBID]
NSC657008 [DBID]
ZINC00149770 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 257.6±30.1 °C
    Index of Refraction: 1.723
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.76
    ACD/KOC (pH 5.5): 2236.01
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 192.34
    ACD/KOC (pH 7.4): 1277.07
    Polar Surface Area: 47 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 184.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  49.01
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6899
   Biowin2 (Non-Linear Model)     :   0.4563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4409
 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):  0.000104 Pa (7.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5550 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   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): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3871
      Log Koc:  3.588 

 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 = 1.288 (BCF = 19.4)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+007  hours   (2.045E+006 days)
    Half-Life from Model Lake : 5.354E+008  hours   (2.231E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000335        0.781        1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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