ChemSpider 2D Image | 1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C25H31N3O4

1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H31N3O4
  • Average mass437.531 Da
  • Monoisotopic mass437.231445 Da
  • ChemSpider ID12233625

More details:

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

1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[2-(Diméthylamino)éthyl]-3-hydroxy-4-(4-isobutoxy-2-méthylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(3-pyridinyl)- [ACD/Index Name]
(5R)-1-[2-(dimethylamino)ethyl]-4-{hydroxy[2-methyl-4-(2-methylpropoxy)phenyl]methylidene}-5-(pyridin-3-yl)pyrrolidine-2,3-dione
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
1-(2-(dimethylamino)ethyl)-3-hydroxy-4-(4-isobutoxy-2-methylbenzoyl)-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-one
1-(2-dimethylaminoethyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.0 g/cm3
    Boiling Point: 637.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±0.0 kJ/mol
    Flash Point: 339.4±0.0 °C
    Index of Refraction: 1.590
    Molar Refractivity: 123.2±0.0 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.32
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.91
    Polar Surface Area: 83 Å2
    Polarizability: 48.8±0.0 10-24cm3
    Surface Tension: 51.4±0.0 dyne/cm
    Molar Volume: 365.0±0.0 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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-016  (Modified Grain method)
    Subcooled liquid VP: 1.04E-013 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):  916.2
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1533.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -18.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.2924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7136  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6596
 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):  1.39E-011 Pa (1.04E-013 mm Hg)
  Log Koa (Koawin est  ): 20.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+005 
       Octanol/air (Koa) model:  2.67E+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 = 183.9508 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 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    :  7308
      Log Koc:  3.864 

 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 = -0.107 (BCF = 0.7823)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.513E+016  hours   (3.131E+015 days)
    Half-Life from Model Lake : 8.196E+017  hours   (3.415E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.27e-006       1.32         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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