ChemSpider 2D Image | (2E)-2-(4-Ethylbenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one | C17H14O3

(2E)-2-(4-Ethylbenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID1426783

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Ethylbenzyliden)-6-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-(4-Ethylbenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2E)-2-(4-Éthylbenzylidène)-6-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-[(4-ethylphenyl)methylene]-6-hydroxy-, (2E)- [ACD/Index Name]
(2E)-2-[(4-ETHYLPHENYL)METHYLIDENE]-6-HYDROXY-1-BENZOFURAN-3-ONE

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

ZINC02198673 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 483.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 183.0±22.2 °C
Index of Refraction: 1.681
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.26
ACD/KOC (pH 5.5): 3019.96
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 307.08
ACD/KOC (pH 7.4): 1810.35
Polar Surface Area: 47 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 205.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  24.55
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7367 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 :   3.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3055
   Biowin6 (MITI Non-Linear Model):   0.1476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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):  7.88E-005 Pa (5.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  1.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6563 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7479
      Log Koc:  3.874 

 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 = 1.591 (BCF = 39)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.45E+007  hours   (1.021E+006 days)
    Half-Life from Model Lake : 2.673E+008  hours   (1.114E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000756        0.779        1000       
   Water     11              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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