4-[4-(Allyloxy)benzoyl]-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₅H₂₆Cl₂N₂O₄
Average mass489.391 Da
Monoisotopic mass488.126953 Da
ChemSpider ID10838959

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Names and Synonyms

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

2H-Pyrrol-2-one, 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-4-[4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]

4-[4-(Allyloxy)benzoyl]-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

4-[4-(Allyloxy)benzoyl]-5-(3,4-dichlorophényl)-1-[3-(diméthylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

4-[4-(Allyloxy)benzoyl]-5-(3,4-dichlorphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

4-(4-(allyloxy)benzoyl)-5-(3,4-dichlorophenyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-1H-pyrrol-2(5H)-one

5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one

5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[4-(prop-2-en-1-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one

615271-53-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	654.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	101.3±3.0 kJ/mol
Flash Point:	349.5±31.5 °C
Index of Refraction:	1.611
Molar Refractivity:	129.8±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	1

ACD/LogP:	5.11
ACD/LogD (pH 5.5):	1.93
ACD/BCF (pH 5.5):	4.29
ACD/KOC (pH 5.5):	18.86
ACD/LogD (pH 7.4):	1.96
ACD/BCF (pH 7.4):	4.56
ACD/KOC (pH 7.4):	20.06
Polar Surface Area:	70 Å²
Polarizability:	51.5±0.5 10^-24cm³
Surface Tension:	52.9±3.0 dyne/cm
Molar Volume:	374.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-017  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.5475
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -15.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4521
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4748  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0492
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6030
 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):  2.01E-012 Pa (1.51E-014 mm Hg)
  Log Koa (Koawin est  ): 19.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+006 
       Octanol/air (Koa) model:  6.98E+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 = 171.5928 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  1.412E+004
      Log Koc:  4.150 

 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 = 1.331 (BCF = 21.44)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+014  hours   (1.168E+013 days)
    Half-Life from Model Lake : 3.058E+015  hours   (1.274E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000849        1.33         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.936           3.89e+004    0          
     Persistence Time: 7.5e+003 hr

Click to predict properties on the Chemicalize site

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4-[4-(Allyloxy)benzoyl]-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

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