ChemSpider 2D Image | {[(2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid | C15H10O6

{[(2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID1534585
  • Double-bond stereo - Double-bond stereo


More details:






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

{[(2Z)-2-(2-Furylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[(2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2-(2-furanylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl]oxy]- [ACD/Index Name]
Acide {[(2Z)-2-(2-furylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acétique [French] [ACD/IUPAC Name]
(2-Furan-2-ylmethylene-3-oxo-2,3-dihydro-benzofuran-6-yloxy)-acetic acid
(E)-2-((2-(furan-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid
(Z)-2-((2-(furan-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid
{[(2Z)-2-(FURAN-2-YLMETHYLIDENE)-3-OXO-1-BENZOFURAN-6-YL]OXY}ACETIC ACID
{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
2-[(2Z)-2-(2-furfurylidene)-3-keto-coumaran-6-yl]oxyacetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 191.8±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  472
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -10.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7925  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6548
   Biowin6 (MITI Non-Linear Model):   0.5136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3669
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.35E-005 Pa (6.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2081 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.11
      Log Koc:  1.725 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+009  hours   (5.192E+007 days)
    Half-Life from Model Lake : 1.359E+010  hours   (5.664E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       4.12e-005       0.77         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 731 hr




                    

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