ChemSpider 2D Image | 4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one | C25H21N3O7

4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H21N3O7
  • Average mass475.450 Da
  • Monoisotopic mass475.137939 Da
  • ChemSpider ID12281188

More details:






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

2H-Pyrrol-2-one, 4-(3,4-dimethoxybenzoyl)-1,5-dihydro-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)- [ACD/Index Name]
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(3,4-Diméthoxybenzoyl)-3-hydroxy-5-(3-nitrophényl)-1-(3-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one
4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridylmethyl)-3-pyrrolin-2-one
850803-09-7 [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: 728.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.6±3.0 kJ/mol
    Flash Point: 394.3±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 36.40
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 135 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 68.4±3.0 dyne/cm
    Molar Volume: 335.1±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) =  1.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  682.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  297.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.08E-019  (Modified Grain method)
        Subcooled liquid VP: 3.4E-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):  639.4
           log Kow used: 1.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.519 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 :   1.81E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.014E-022 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (KowWin est)
      Log Kaw used:  -20.131  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.441
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7011
       Biowin2 (Non-Linear Model)     :   0.4908
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7317  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1017
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3910
     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):  4.53E-014 Pa (3.4E-016 mm Hg)
      Log Koa (Koawin est  ): 21.441
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.62E+007 
           Octanol/air (Koa) model:  6.78E+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 =  57.4744 E-12 cm3/molecule-sec
          Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.233 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    :  6888
          Log Koc:  3.838 
    
     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 = -0.534 (BCF = 0.2926)
           log Kow used: 1.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.81E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.053E+018  hours   (2.939E+017 days)
        Half-Life from Model Lake : 7.695E+019  hours   (3.206E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       7.67e-006       3.77         1000       
       Water     41.8            4.32e+003    1000       
       Soil      58.1            8.64e+003    1000       
       Sediment  0.0997          3.89e+004    0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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