ChemSpider 2D Image | (2E)-3-(1-Benzofuran-2-yl)-1-(2-hydroxyphenyl)-2-propen-1-one | C17H12O3

(2E)-3-(1-Benzofuran-2-yl)-1-(2-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID4726161

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1-Benzofuran-2-yl)-1-(2-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1-Benzofuran-2-yl)-1-(2-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1-Benzofuran-2-yl)-1-(2-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(2-benzofuranyl)-1-(2-hydroxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(1-Benzofur-2-yl)-1-(2-hydroxyphenyl)prop-2-en-1-on
(2E)-3-(1-benzofuran-2-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
(2E)-3-benzo[d]furan-2-yl-1-(2-hydroxyphenyl)prop-2-en-1-one
(E)-3-(1-benzofuran-2-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
107155-10-2 [RN]
1-Benzofuran-2-yl-3-(2-hydroxy-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03898706 [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: 452.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 227.5±28.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 807.03
    ACD/KOC (pH 5.5): 4184.52
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 557.22
    ACD/KOC (pH 7.4): 2889.25
    Polar Surface Area: 50 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 205.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  10.74
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.674E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -6.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7444
   Biowin2 (Non-Linear Model)     :   0.4284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1942
   Biowin6 (MITI Non-Linear Model):   0.0664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4810
 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):  8.16E-005 Pa (6.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.0641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3287 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.9887 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.459 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.574E+004
      Log Koc:  4.553 

 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 = 1.925 (BCF = 84.14)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+005  hours   (1.34E+004 days)
    Half-Life from Model Lake : 3.508E+006  hours   (1.462E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0343          2.7          1000       
   Water     11.7            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  8.79            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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