ChemSpider 2D Image | 5-[4-(Allyloxy)phenyl]-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one | C26H21ClN2O4

5-[4-(Allyloxy)phenyl]-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H21ClN2O4
  • Average mass460.909 Da
  • Monoisotopic mass460.118988 Da
  • ChemSpider ID12276724

More details:

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

2H-Pyrrol-2-one, 4-(4-chlorobenzoyl)-1,5-dihydro-3-hydroxy-5-[4-(2-propen-1-yloxy)phenyl]-1-(3-pyridinylmethyl)- [ACD/Index Name]
5-[4-(Allyloxy)phenyl]-4-(4-chlorbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[4-(Allyloxy)phenyl]-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[4-(Allyloxy)phényl]-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-[4-(Allyloxy)phenyl]-4-(4-chlorobenzoyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
4-(4-chlorobenzoyl)-3-hydroxy-5-[4-(prop-2-en-1-yloxy)phenyl]-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one
4-[(4-chlorophenyl)carbonyl]-3-hydroxy-5-(4-prop-2-enyloxyphenyl)-1-(3-pyridylmethyl)-3-pyrrolin-2-one
4-[(4-chlorophenyl)carbonyl]-3-hydroxy-5-[4-(prop-2-en-1-yloxy)phenyl]-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
5-(4-(allyloxy)phenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
690681-67-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 697.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.5±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 32.44
ACD/KOC (pH 5.5): 202.28
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.17
Polar Surface Area: 80 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 339.3±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-018  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  30.72
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -16.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.1700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7850  (months      )
   Biowin4 (Primary Survey Model) :   3.3884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0155
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8881
 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):  7.67E-013 Pa (5.75E-015 mm Hg)
  Log Koa (Koawin est  ): 19.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+006 
       Octanol/air (Koa) model:  2.09E+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 =  97.5795 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 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    :  4.529E+004
      Log Koc:  4.656 

 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 = 1.090 (BCF = 12.3)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+015  hours   (6.946E+013 days)
    Half-Life from Model Lake : 1.819E+016  hours   (7.578E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.00111         2.15         1000       
   Water     9.45            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.665           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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