ChemSpider 2D Image | 4-{(E)-[5-(4-Methoxyphenyl)-2-oxo-3(2H)-furanylidene]methyl}-1,3-phenylene diacetate | C22H18O7

4-{(E)-[5-(4-Methoxyphenyl)-2-oxo-3(2H)-furanylidene]methyl}-1,3-phenylene diacetate

  • Molecular FormulaC22H18O7
  • Average mass394.374 Da
  • Monoisotopic mass394.105255 Da
  • ChemSpider ID1141534

  • Double-bond stereo - Double-bond stereo

More details:

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

2(3H)-Furanone, 3-[[2,4-bis(acetyloxy)phenyl]methylene]-5-(4-methoxyphenyl)-, (3E)- [ACD/Index Name]
4-{(E)-[5-(4-Methoxyphenyl)-2-oxo-3(2H)-furanyliden]methyl}-1,3-phenylen-diacetat [German] [ACD/IUPAC Name]
4-{(E)-[5-(4-Methoxyphenyl)-2-oxo-3(2H)-furanylidene]methyl}-1,3-phenylene diacetate [ACD/IUPAC Name]
Diacétate de 4-{(E)-[5-(4-méthoxyphényl)-2-oxo-3(2H)-furanylidène]méthyl}-1,3-phénylène [French] [ACD/IUPAC Name]
[5-ACETYLOXY-2-[(E)-[5-(4-METHOXYPHENYL)-2-OXOFURAN-3-YLIDENE]METHYL]PHENYL] ACETATE
4-{[5-(4-Methoxyphenyl)-2-oxo-3(2H)-furanylidene]methyl}-1,3-phenylene diacetate [ACD/IUPAC Name]
5-(ACETYLOXY)-2-{[(3E)-5-(4-METHOXYPHENYL)-2-OXOFURAN-3-YLIDENE]METHYL}PHENYL ACETATE
6016-25-7 [RN]

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

BIM-0040674.P001 [DBID]
ZINC01207246 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 267.9±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.49
ACD/KOC (pH 5.5): 1429.09
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.49
ACD/KOC (pH 7.4): 1429.09
Polar Surface Area: 88 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 298.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  5.699
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2142
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8364
   Biowin6 (MITI Non-Linear Model):   0.6809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4759
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 12.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0809 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.334E+004
      Log Koc:  4.727 

 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 = 1.793 (BCF = 62.09)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+008  hours   (9.175E+006 days)
    Half-Life from Model Lake : 2.402E+009  hours   (1.001E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00266         0.213        1000       
   Water     13.9            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.547           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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