ChemSpider 2D Image | 1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one | C23H23N5O5

1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC23H23N5O5
  • Average mass449.459 Da
  • Monoisotopic mass449.169922 Da
  • ChemSpider ID11891054

More details:

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

1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[2-(Diméthylamino)éthyl]-3-hydroxy-4-[(2-méthylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-5-(3-nitrophenyl)- [ACD/Index Name]
1-(2-(dimethylamino)ethyl)-3-hydroxy-4-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-5-(3-nitrophenyl)-1H-pyrrol-2(5H)-one
1-(2-Dimethylamino-ethyl)-3-hydroxy-4-(2-methyl-imidazo[1,2-a]pyridine-3-carbonyl)-5-(3-nitro-phenyl)-1,5-dihydro-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[(2-methyl(4-hydroimidazo[1,2-a]pyridin-3-yl))carbonyl]-5-(3-nitrophenyl)-3-pyrrolin-2-one
630061-46-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 120.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 124 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 320.1±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-020  (Modified Grain method)
    Subcooled liquid VP: 6.88E-017 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):  63.16
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.345E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -22.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4536
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7899  (months      )
   Biowin4 (Primary Survey Model) :   3.0470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2948
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4891
 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):  9.17E-015 Pa (6.88E-017 mm Hg)
  Log Koa (Koawin est  ): 23.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+008 
       Octanol/air (Koa) model:  5.69E+010 
   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 = 158.0897 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 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    :  1500
      Log Koc:  3.176 

 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 = -0.651 (BCF = 0.2234)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.331E+020  hours   (3.471E+019 days)
    Half-Life from Model Lake : 9.088E+021  hours   (3.787E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.71e-007       1.52         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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