ChemSpider 2D Image | Ethyl 4-{5-[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]-2-furyl}benzoate | C23H22O7

Ethyl 4-{5-[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]-2-furyl}benzoate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID953863

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

4-{5-[(2,4-Dioxo-1,5-dioxaspiro[5.5]undéc-3-ylidène)méthyl]-2-furyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-{5-[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]-2-furyl}benzoate [ACD/IUPAC Name]
Ethyl-4-{5-[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-yliden)methyl]-2-furyl}benzoat [German] [ACD/IUPAC Name]
337500-46-6 [RN]
AC1LM13W
AGN-PC-0K0SRR
AKOS000625232
ethyl 4-(5-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl)furan-2-yl)benzoate
ethyl 4-[5-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]furan-2-yl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13705615 [DBID]
BAS 01346481 [DBID]
ZINC00857518 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.6±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 769.68
ACD/KOC (pH 5.5): 4051.55
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 769.68
ACD/KOC (pH 7.4): 4051.55
Polar Surface Area: 92 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 308.5±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) =  9.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  1.523e-005
       log Kow used: 9.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.65  (KowWin est)
  Log Kaw used:  -9.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7890  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7939
   Biowin6 (MITI Non-Linear Model):   0.6890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2823
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 19.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  1.09E+007 
   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 =  86.6149 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.155E+005
      Log Koc:  5.712 

 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 = 1.184 (BCF = 15.26)
       log Kow used: 9.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.841E+008  hours   (2.017E+007 days)
    Half-Life from Model Lake : 5.281E+009  hours   (2.201E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0228          2.42         1000       
   Water     1.79            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.4e+003 hr




                    

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