ChemSpider 2D Image | 1-[3-(Dimethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one | C23H25N3O6

1-[3-(Dimethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC23H25N3O6
  • Average mass439.461 Da
  • Monoisotopic mass439.174347 Da
  • ChemSpider ID12233429

More details:

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

1-[3-(Dimethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Diméthylamino)propyl]-3-hydroxy-4-(4-méthoxybenzoyl)-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)- [ACD/Index Name]
1-(3-(dimethylamino)propyl)-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)-1H-pyrrol-2(5H)-one
1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-5-(3-nitrophenyl)-2,5-dihydro-1H-pyrrol-2-one
1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one
1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-5-(3-nitrophenyl)-3-pyrrolin-2-one
371117-18-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 340.9±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.24
    Polar Surface Area: 116 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 333.9±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-017  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  44.05
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.48 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 :   2.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.120E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -17.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5356
   Biowin2 (Non-Linear Model)     :   0.0864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8288  (months      )
   Biowin4 (Primary Survey Model) :   3.2071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9929
 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):  2.72E-012 Pa (2.04E-014 mm Hg)
  Log Koa (Koawin est  ): 19.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+006 
       Octanol/air (Koa) model:  6.1E+006 
   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 = 139.8791 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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    :  1788
      Log Koc:  3.252 

 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 = -0.453 (BCF = 0.3524)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.851E+016  hours   (2.021E+015 days)
    Half-Life from Model Lake : 5.292E+017  hours   (2.205E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.99e-005       1.71         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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