ChemSpider 2D Image | (3Z)-3-(1,3-Benzodioxol-5-ylmethylene)-5-phenyl-2(3H)-furanone | C18H12O4

(3Z)-3-(1,3-Benzodioxol-5-ylmethylene)-5-phenyl-2(3H)-furanone

  • Molecular FormulaC18H12O4
  • Average mass292.285 Da
  • Monoisotopic mass292.073547 Da
  • ChemSpider ID1286746

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-(1,3-Benzodioxol-5-ylmethylen)-5-phenyl-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z)-3-(1,3-Benzodioxol-5-ylmethylene)-5-phenyl-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-3-(1,3-Benzodioxol-5-ylméthylène)-5-phényl-2(3H)-furanone [French] [ACD/IUPAC Name]
(3Z)-3-(1,3-Benzodioxol-5-ylmethylene)-5-phenylfuran-2(3H)-one
2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylmethylene)-5-phenyl-, (3Z)- [ACD/Index Name]
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-phenylfuran-2(3H)-one
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-phenylfuran-2-one
(Z)-3-(benzo[d][1,3]dioxol-5-ylmethylene)-5-phenylfuran-2(3H)-one
3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-5-phenylfuran-2-one
3-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-5-phenylfuran-2-one
More...

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

AP-065/11188044 [DBID]
BAS 00663205 [DBID]
BIM-0026275.P001 [DBID]
ZINC00044154 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 530.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 238.1±30.2 °C
    Index of Refraction: 1.696
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 353.68
    ACD/KOC (pH 5.5): 2322.22
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 353.68
    ACD/KOC (pH 7.4): 2322.22
    Polar Surface Area: 45 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 210.7±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  18.93
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -7.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1745
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6746
   Biowin6 (MITI Non-Linear Model):   0.6068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5516
 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):  5.36E-005 Pa (4.02E-007 mm Hg)
  Log Koa (Koawin est  ): 10.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.056 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.6 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5090 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5849
      Log Koc:  3.767 

 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 = 1.876 (BCF = 75.12)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+006  hours   (5.817E+004 days)
    Half-Life from Model Lake : 1.523E+007  hours   (6.346E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.00646         0.214        1000       
   Water     16.2            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.826           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement