ChemSpider 2D Image | 5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-(4-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one | C24H20N2O5

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

  • Molecular FormulaC24H20N2O5
  • Average mass416.426 Da
  • Monoisotopic mass416.137207 Da
  • ChemSpider ID561384

More details:

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

2H-Pyrrol-2-one, 4-(2-furanylcarbonyl)-1,5-dihydro-3-hydroxy-5-[3-(2-propen-1-yloxy)phenyl]-1-(4-pyridinylmethyl)- [ACD/Index Name]
5-(3-Allyloxy-phenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-pyridin-4-ylmethyl-1,5-dihydro-pyrrol-2-one
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-(4-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-(4-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[3-(Allyloxy)phényl]-4-(2-furoyl)-3-hydroxy-1-(4-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-(pyridin-4-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
4-(2-furylcarbonyl)-3-hydroxy-5-(3-prop-2-enyloxyphenyl)-1-(4-pyridylmethyl)-3-pyrrolin-2-one
4-(furan-2-carbonyl)-3-hydroxy-5-[3-(prop-2-en-1-yloxy)phenyl]-1-[(pyridin-4-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one
4-(furan-2-ylcarbonyl)-3-hydroxy-5-[3-(prop-2-en-1-yloxy)phenyl]-1-(pyridin-4-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06486651 [DBID]
MLS000075390 [DBID]
SMR000013766 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 21.38
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 310.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-016  (Modified Grain method)
    Subcooled liquid VP: 9.83E-014 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):  1168
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.6 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 :   1.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -16.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.7430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3904
 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):  1.31E-011 Pa (9.83E-014 mm Hg)
  Log Koa (Koawin est  ): 18.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+005 
       Octanol/air (Koa) model:  4.57E+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 = 158.3888 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 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
   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    :  1.516E+004
      Log Koc:  4.181 

 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 = -0.083 (BCF = 0.8269)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+015  hours   (4.881E+013 days)
    Half-Life from Model Lake : 1.278E+016  hours   (5.324E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000126        1.42         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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