ChemSpider 2D Image | MFCD03687011 | C26H25N3O4

MFCD03687011

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID12273439

More details:






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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-4-[4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]
4-[4-(Allyloxy)benzoyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)benzoyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-[4-(Allyloxy)benzoyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phényl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
615270-61-6 [RN]
MFCD03687011
1-(3-(1H-imidazol-1-yl)propyl)-4-(4-(allyloxy)benzoyl)-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one
3-hydroxy-1-(3-imidazolylpropyl)-5-phenyl-4-[(4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one
3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-4-[4-(prop-2-en-1-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-4-{[4-(prop-2-en-1-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 721.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.73
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.58
Polar Surface Area: 85 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 360.5±7.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-019  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  4.427
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -15.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1721
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8234
 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):  5.41E-014 Pa (4.06E-016 mm Hg)
  Log Koa (Koawin est  ): 18.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E+007 
       Octanol/air (Koa) model:  3.32E+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 = 133.2038 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  5590
      Log Koc:  3.747 

 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 = 0.775 (BCF = 5.963)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+013  hours   (2.777E+012 days)
    Half-Life from Model Lake : 7.271E+014  hours   (3.03E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0619          1.66         1000       
   Water     18.3            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.425           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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