ChemSpider 2D Image | (2Z)-6-(Benzyloxy)-2-(2-furylmethylene)-1-benzofuran-3(2H)-one | C20H14O4

(2Z)-6-(Benzyloxy)-2-(2-furylmethylene)-1-benzofuran-3(2H)-one

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID1524659
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-6-(Benzyloxy)-2-(2-furylmethylen)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-6-(Benzyloxy)-2-(2-furylmethylene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-6-(Benzyloxy)-2-(2-furylméthylène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-(2-furanylmethylene)-6-(phenylmethoxy)-, (2Z)- [ACD/Index Name]
(2Z)-6-(benzyloxy)-2-(furan-2-ylmethylidene)-1-benzofuran-3(2H)-one
(Z)-6-(benzyloxy)-2-(furan-2-ylmethylene)benzofuran-3(2H)-one
2-(2-furylmethylene)-6-(phenylmethoxy)benzo[b]furan-3-one

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

ZINC05184544 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 506.9±50.0 °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: 260.3±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 914.02
ACD/KOC (pH 5.5): 4581.97
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 914.02
ACD/KOC (pH 7.4): 4581.97
Polar Surface Area: 49 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 241.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.9914
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.366E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9947
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.1235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1122
 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):  7.57E-005 Pa (5.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.1124 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.291E+004
      Log Koc:  4.360 

 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 = 2.053 (BCF = 113)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.562E+005  hours   (3.568E+004 days)
    Half-Life from Model Lake : 9.341E+006  hours   (3.892E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.013           0.768        1000       
   Water     11.6            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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