ChemSpider 2D Image | 2-Methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]phenyl 2-furoate | C22H16O7

2-Methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]phenyl 2-furoate

  • Molecular FormulaC22H16O7
  • Average mass392.358 Da
  • Monoisotopic mass392.089600 Da
  • ChemSpider ID5577246
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Furancarboxylic acid, 2-methoxy-4-[(Z)-(6-methoxy-3-oxo-2(3H)-benzofuranylidene)methyl]phenyl ester [ACD/Index Name]
2-Furoate de 2-méthoxy-4-[(Z)-(6-méthoxy-3-oxo-1-benzofuran-2(3H)-ylidène)méthyl]phényle [French] [ACD/IUPAC Name]
2-Methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2(3H)-yliden)methyl]phenyl-2-furoat [German] [ACD/IUPAC Name]
2-Methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]phenyl 2-furoate [ACD/IUPAC Name]
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] furan-2-carboxylate
2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]phenyl furan-2-carboxylate
869078-79-5 [RN]
C22H16O7
Furan-2-carboxylic acid 2-methoxy-4-(6-methoxy-3-oxo-3H-benzofuran-2-ylidenemethyl)-phenyl ester

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

ZINC04478783 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.0±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 747.72
ACD/KOC (pH 5.5): 3968.49
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 747.72
ACD/KOC (pH 7.4): 3968.49
Polar Surface Area: 84 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 288.1±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.781
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.261E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1375
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6730
   Biowin6 (MITI Non-Linear Model):   0.4001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0586
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.0742 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.859E+004
      Log Koc:  4.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.082  days   
  Kb Half-Life at pH 7:      70.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.420 (BCF = 26.29)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+008  hours   (2.269E+007 days)
    Half-Life from Model Lake :  5.94E+009  hours   (2.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00118         0.778        1000       
   Water     11.4            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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