ChemSpider 2D Image | Methyl 4-[3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-(tetrahydro-2-furanylmethyl)-2,5-dihydro-1H-pyrrol-2-yl]benzoate | C26H27NO7

Methyl 4-[3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-(tetrahydro-2-furanylmethyl)-2,5-dihydro-1H-pyrrol-2-yl]benzoate

  • Molecular FormulaC26H27NO7
  • Average mass465.495 Da
  • Monoisotopic mass465.178741 Da
  • ChemSpider ID12055216

More details:

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

4-[3-(4-Éthoxybenzoyl)-4-hydroxy-5-oxo-1-(tétrahydro-2-furanylméthyl)-2,5-dihydro-1H-pyrrol-2-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(4-ethoxybenzoyl)-2,5-dihydro-4-hydroxy-5-oxo-1-[(tetrahydro-2-furanyl)methyl]-1H-pyrrol-2-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-(tetrahydro-2-furanylmethyl)-2,5-dihydro-1H-pyrrol-2-yl]benzoate [ACD/IUPAC Name]
Methyl 4-[3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-2,5-dihydro-1H-pyrrol-2-yl]benzoate
Methyl-4-[3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-(tetrahydro-2-furanylmethyl)-2,5-dihydro-1H-pyrrol-2-yl]benzoat [German] [ACD/IUPAC Name]
methyl 4-(3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-((tetrahydrofuran-2-yl)methyl)-2,5-dihydro-1H-pyrrol-2-yl)benzoate
methyl 4-[3-(4-ethoxybenzoyl)-4-hydroxy-5-oxo-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-2-yl]benzoate
methyl 4-{3-[(4-ethoxyphenyl)carbonyl]-4-hydroxy-5-oxo-1-(oxolan-2-ylmethyl)-3-pyrrolin-2-yl}benzoate
methyl 4-{3-[(4-ethoxyphenyl)carbonyl]-4-hydroxy-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-2,5-dihydro-1H-pyrrol-2-yl}benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 7.67
ACD/KOC (pH 5.5): 75.73
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.31
Polar Surface Area: 102 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 355.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
    Subcooled liquid VP: 7.94E-015 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):  14.13
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.549E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -17.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8604
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.1387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0564
 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):  1.06E-012 Pa (7.94E-015 mm Hg)
  Log Koa (Koawin est  ): 19.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+006 
       Octanol/air (Koa) model:  1.12E+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 =  85.3169 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  209.6
      Log Koc:  2.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.196 (BCF = 1.569)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.326E+016  hours   (5.523E+014 days)
    Half-Life from Model Lake : 1.446E+017  hours   (6.025E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000186        2.68         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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