ChemSpider 2D Image | MFCD03009361 | C26H31NO7

MFCD03009361

  • Molecular FormulaC26H31NO7
  • Average mass469.527 Da
  • Monoisotopic mass469.210052 Da
  • ChemSpider ID11969288

More details:

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

2H-Pyrrol-2-one, 5-(3-ethoxy-4-hydroxyphenyl)-1,5-dihydro-3-hydroxy-1-(2-methoxyethyl)-4-[3-methyl-4-(1-methylethoxy)benzoyl]- [ACD/Index Name]
371144-88-6 [RN]
5-(3-Ethoxy-4-hydroxyphenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(3-Ethoxy-4-hydroxyphenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Éthoxy-4-hydroxyphényl)-3-hydroxy-4-(4-isopropoxy-3-méthylbenzoyl)-1-(2-méthoxyéthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
MFCD03009361
5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-[3-methyl-4-(propan-2-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(methylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one
5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(propan-2-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one
5-(3-Ethoxy-4-hydroxyphenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-1H-pyrrol-2(5H)-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 672.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 360.3±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 127.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 10.99
    ACD/KOC (pH 5.5): 98.00
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.68
    Polar Surface Area: 106 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 376.8±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-018  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  9.552
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -19.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1015  (months      )
   Biowin4 (Primary Survey Model) :   3.5986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3572
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1289
 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):  6.36E-013 Pa (4.77E-015 mm Hg)
  Log Koa (Koawin est  ): 21.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+006 
       Octanol/air (Koa) model:  8.73E+008 
   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 = 132.7162 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 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
   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    :  713.9
      Log Koc:  2.854 

 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 = 0.326 (BCF = 2.117)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.009E+017  hours   (2.921E+016 days)
    Half-Life from Model Lake : 7.646E+018  hours   (3.186E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.03e-006       1.79         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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