ChemSpider 2D Image | 4-(8-Ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxyphenyl 2-furoate | C25H22O7

4-(8-Ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxyphenyl 2-furoate

  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID3241151

More details:






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

2-Furancarboxylic acid, 4-(8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxyphenyl ester [ACD/Index Name]
2-Furoate de 4-(8-éthoxy-1,3-diméthyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-(8-Ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxyphenyl 2-furoate [ACD/IUPAC Name]
4-(8-Ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxyphenyl-2-furoat [German] [ACD/IUPAC Name]
4-(8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxyphenyl furan-2-carboxylate
Furan-2-carboxylic acid 4-(8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl)-2-methoxy-phenyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.8±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1879.83
ACD/KOC (pH 5.5): 7677.34
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1879.83
ACD/KOC (pH 7.4): 7677.34
Polar Surface Area: 88 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 330.7±5.0 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-009 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):  0.06223
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18832 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 :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6156
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1403  (months      )
   Biowin4 (Primary Survey Model) :   3.3580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0595
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.5750 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.654 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.200012 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.289E+004
      Log Koc:  4.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.695E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.733  days   
  Kb Half-Life at pH 7:      47.335  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.497 (BCF = 313.9)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.763E+008  hours   (4.068E+007 days)
    Half-Life from Model Lake : 1.065E+010  hours   (4.438E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.000554        0.0445       1000       
   Water     6.5             1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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