ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)-2(5H)-furanone | C25H20O6

3-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)-2(5H)-furanone

  • Molecular FormulaC25H20O6
  • Average mass416.423 Da
  • Monoisotopic mass416.125977 Da
  • ChemSpider ID9917332

More details:

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

2(5H)-Furanone, 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(phenylmethyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)-2(5H)-furanon [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)-2(5H)-furanone [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-méthoxyphényl)-2(5H)-furanone [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2(5H)-one
3-Benzo[1,3]dioxol-5-yl-4-benzyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL274383/
PD-155080

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 234.5±25.0 °C
Index of Refraction: 1.663
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.79
ACD/KOC (pH 5.5): 1470.30
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.11
ACD/KOC (pH 7.4): 1441.39
Polar Surface Area: 74 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 302.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-015  (Modified Grain method)
    Subcooled liquid VP: 6.63E-013 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):  1.69
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.781E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1595
   Biowin2 (Non-Linear Model)     :   0.0583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0787  (months      )
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1397
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8454
 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):  8.84E-011 Pa (6.63E-013 mm Hg)
  Log Koa (Koawin est  ): 16.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+004 
       Octanol/air (Koa) model:  7.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.0548 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.815000 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.802 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.1
      Log Koc:  2.425 

 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 = 2.605 (BCF = 403.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.758E+010  hours   (3.233E+009 days)
    Half-Life from Model Lake : 8.464E+011  hours   (3.526E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0166          0.708        1000       
   Water     12              1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  7.24            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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