ChemSpider 2D Image | 4-Acetyl-3-hydroxy-5-(4-isopropylphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C22H30N2O4

4-Acetyl-3-hydroxy-5-(4-isopropylphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H30N2O4
  • Average mass386.485 Da
  • Monoisotopic mass386.220551 Da
  • ChemSpider ID2393808

More details:






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

2H-Pyrrol-2-one, 4-acetyl-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
4-Acetyl-3-hydroxy-5-(4-isopropylphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Acetyl-3-hydroxy-5-(4-isopropylphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-3-hydroxy-5-(4-isopropylphényl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(2S)-3-acetyl-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
3-acetyl-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
3-acetyl-4-hydroxy-2-[4-(methylethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-5-oxo-3-pyrroline
440096-46-8 [RN]
4-acetyl-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one
4-Acetyl-3-hydroxy-5-(4-isopropyl-phenyl)-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-149/40721570 [DBID]
BAS 02378534 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 598.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 326.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-014  (Modified Grain method)
    Subcooled liquid VP: 4.73E-012 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):  74.75
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  630.23 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 :   7.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4413
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0900  (months      )
   Biowin4 (Primary Survey Model) :   3.2365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1262
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3938
 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):  6.31E-010 Pa (4.73E-012 mm Hg)
  Log Koa (Koawin est  ): 17.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E+003 
       Octanol/air (Koa) model:  8.05E+004 
   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 = 220.4501 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 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    :  191.9
      Log Koc:  2.283 

 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 = 0.829 (BCF = 6.746)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+014  hours   (6.579E+012 days)
    Half-Life from Model Lake : 1.722E+015  hours   (7.177E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.56e-005       1.03         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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