ChemSpider 2D Image | 1-[3-(Diethylamino)propyl]-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C27H35N3O4

1-[3-(Diethylamino)propyl]-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H35N3O4
  • Average mass465.585 Da
  • Monoisotopic mass465.262756 Da
  • ChemSpider ID11968826

More details:

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

1-[3-(Diethylamino)propyl]-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Diethylamino)propyl]-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Diéthylamino)propyl]-3-hydroxy-4-(4-isopropoxy-3-méthylbenzoyl)-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[3-(Diethylamino)propyl]-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
2H-Pyrrol-2-one, 1-[3-(diethylamino)propyl]-1,5-dihydro-3-hydroxy-4-[3-methyl-4-(1-methylethoxy)benzoyl]-5-(3-pyridinyl)- [ACD/Index Name]
1-(3-(diethylamino)propyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-[3-methyl-4-(propan-2-yloxy)benzoyl]-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-{[3-methyl-4-(methylethoxy)phenyl]carbonyl}-5-(3-pyridyl)-3-pyrrolin-2-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-{[3-methyl-4-(propan-2-yloxy)phenyl]carbonyl}-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
609797-24-2 [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: 652.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.4±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.09
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.39
Polar Surface Area: 83 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 398.0±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-017  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  88.3
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.58 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 :   2.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -17.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7283
   Biowin2 (Non-Linear Model)     :   0.2172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6516  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0967
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6076
 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):  2.56E-012 Pa (1.92E-014 mm Hg)
  Log Koa (Koawin est  ): 20.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  1.44E+008 
   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 = 171.4325 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 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    :  2.729E+004
      Log Koc:  4.436 

 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 = 0.650 (BCF = 4.463)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.387E+016  hours   (1.828E+015 days)
    Half-Life from Model Lake : 4.785E+017  hours   (1.994E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       5.8e-006        1.41         1000       
   Water     8.07            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.97e+003 hr

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