ChemSpider 2D Image | Diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-(3-methoxybenzylidene)dihydro-3,3(2H)-furandicarboxylate | C25H26O8

Diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-(3-methoxybenzylidene)dihydro-3,3(2H)-furandicarboxylate

  • Molecular FormulaC25H26O8
  • Average mass454.469 Da
  • Monoisotopic mass454.162781 Da
  • ChemSpider ID9972651

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(1,3-Benzodioxol-5-yl)-4-(3-méthoxybenzylidène)dihydro-3,3(2H)-furanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,3(2H)-Furandicarboxylic acid, 2-(1,3-benzodioxol-5-yl)dihydro-4-[(3-methoxyphenyl)methylene]-, diethyl ester, (4Z)- [ACD/Index Name]
Diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-(3-methoxybenzylidene)dihydro-3,3(2H)-furandicarboxylate [ACD/IUPAC Name]
Diethyl-(4Z)-2-(1,3-benzodioxol-5-yl)-4-(3-methoxybenzyliden)dihydro-3,3(2H)-furandicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 232.1±30.2 °C
Index of Refraction: 1.588
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1356.14
ACD/KOC (pH 5.5): 6077.17
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1356.14
ACD/KOC (pH 7.4): 6077.17
Polar Surface Area: 90 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 353.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  2.034
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.880E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2146
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1790  (months      )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5244
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8113
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  40.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.0078 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.349 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.289999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.181 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.85
      Log Koc:  1.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.602E-006  L/mol-sec
  Kb Half-Life at pH 8:    8442.323  years  
  Kb Half-Life at pH 7: 8.442E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.857 (BCF = 72.02)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.013E+009  hours   (1.672E+008 days)
    Half-Life from Model Lake : 4.378E+010  hours   (1.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000125        0.417        1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.527           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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