ChemSpider 2D Image | 4-(3-Chloro-4-methoxybenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one | C26H31ClN2O4

4-(3-Chloro-4-methoxybenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H31ClN2O4
  • Average mass470.988 Da
  • Monoisotopic mass470.197235 Da
  • ChemSpider ID12274363

More details:

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

2H-Pyrrol-2-one, 4-(3-chloro-4-methoxybenzoyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4-(3-Chlor-4-methoxybenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(3-Chloro-4-methoxybenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(3-Chloro-4-méthoxybenzoyl)-1-[3-(diméthylamino)propyl]-3-hydroxy-5-(4-isopropylphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[3-(dimethylamino)propyl]-4-[(3-chloro-4-methoxyphenyl)carbonyl]-3-hydroxy-5-[4-(methylethyl)phenyl]-3-pyrrolin-2-one
4-(3-chloro-4-methoxybenzoyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-5-(4-isopropylphenyl)-1H-pyrrol-2(5H)-one
4-(3-chloro-4-methoxybenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
636987-33-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 640.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.2±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 130.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 3.27
    ACD/KOC (pH 5.5): 15.53
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 3.48
    ACD/KOC (pH 7.4): 16.52
    Polar Surface Area: 70 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 384.1±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-017  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.7674
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8379 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 :   9.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.953E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -15.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6979
   Biowin2 (Non-Linear Model)     :   0.1498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0213
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3262
 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):  5.31E-012 Pa (3.98E-014 mm Hg)
  Log Koa (Koawin est  ): 19.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E+005 
       Octanol/air (Koa) model:  3.18E+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 = 133.4368 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 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    :  1.266E+004
      Log Koc:  4.102 

 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 = 1.305 (BCF = 20.17)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+014  hours   (5.73E+012 days)
    Half-Life from Model Lake :   1.5E+015  hours   (6.251E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000645        1.78         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.837           3.89e+004    0          
     Persistence Time: 7.61e+003 hr

    Click to predict properties on the Chemicalize site


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