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Search term: MF = 'C_{24}H_{26}N_{2}O_{7}'
ChemSpider 2D Image | 2-{4-[4-Hydroxy-1-(2-methoxyethyl)-3-(4-methoxy-3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phenoxy}acetamide | C24H26N2O7

2-{4-[4-Hydroxy-1-(2-methoxyethyl)-3-(4-methoxy-3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phenoxy}acetamide

  • Molecular FormulaC24H26N2O7
  • Average mass454.472 Da
  • Monoisotopic mass454.174011 Da
  • ChemSpider ID11730600

More details:

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

2-{4-[4-Hydroxy-1-(2-methoxyethyl)-3-(4-methoxy-3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phenoxy}acetamid [German] [ACD/IUPAC Name]
2-{4-[4-Hydroxy-1-(2-methoxyethyl)-3-(4-methoxy-3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phenoxy}acetamide [ACD/IUPAC Name]
2-{4-[4-Hydroxy-1-(2-méthoxyéthyl)-3-(4-méthoxy-3-méthylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phénoxy}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[2,5-dihydro-4-hydroxy-1-(2-methoxyethyl)-3-(4-methoxy-3-methylbenzoyl)-5-oxo-1H-pyrrol-2-yl]phenoxy]- [ACD/Index Name]
2-(4-(4-hydroxy-3-(4-methoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)phenoxy)acetamide
2-(4-{4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxy-3-methylphenyl)carbonyl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}phenoxy)acetamide
2-(4-{4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxy-3-methylphenyl)carbonyl]-5-oxo-3-pyrrolin-2-yl}phenoxy)acetamide
2-{4-[4-hydroxy-3-(4-methoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phenoxy}acetamide
519034-72-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.1±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.50
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 345.8±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-020  (Modified Grain method)
    Subcooled liquid VP: 1.29E-016 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):  41.63
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -18.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0241  (months      )
   Biowin4 (Primary Survey Model) :   3.7861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5224
   Biowin6 (MITI Non-Linear Model):   0.1533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5479
 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):  1.72E-014 Pa (1.29E-016 mm Hg)
  Log Koa (Koawin est  ): 18.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+008 
       Octanol/air (Koa) model:  8.41E+005 
   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 = 112.0922 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 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    :  66.69
      Log Koc:  1.824 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.828E+016  hours   (4.095E+015 days)
    Half-Life from Model Lake : 1.072E+018  hours   (4.467E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00228         2.09         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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