ChemSpider 2D Image | 4-Acetyl-5-(2-chlorophenyl)-1-(2-ethylhexyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C20H26ClNO3

4-Acetyl-5-(2-chlorophenyl)-1-(2-ethylhexyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC20H26ClNO3
  • Average mass363.878 Da
  • Monoisotopic mass363.160126 Da
  • ChemSpider ID4463398

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

2H-Pyrrol-2-one, 4-acetyl-5-(2-chlorophenyl)-1-(2-ethylhexyl)-1,5-dihydro-3-hydroxy- [ACD/Index Name]
4-Acetyl-5-(2-chlorophenyl)-1-(2-ethylhexyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(2-chlorophényl)-1-(2-éthylhexyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-5-(2-chlorphenyl)-1-(2-ethylhexyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-acetyl-2-(2-chlorophenyl)-1-(2-ethylhexyl)-4-hydroxy-2H-pyrrol-5-one
3-acetyl-2-(2-chlorophenyl)-1-(2-ethylhexyl)-4-hydroxy-5-oxo-3-pyrroline
4-Acetyl-5-(2-chloro-phenyl)-1-(2-ethyl-hexyl)-3-hydroxy-1,5-dihydro-pyrrol-2-one
4-ACETYL-5-(2-CHLOROPHENYL)-1-(2-ETHYLHEXYL)-3-HYDROXY-5H-PYRROL-2-ONE
898127-31-6 [RN]
AC1NS3X0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4002/0170590 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 273.1±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 74.25
ACD/KOC (pH 5.5): 384.64
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 6.64
Polar Surface Area: 58 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 306.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-013  (Modified Grain method)
    Subcooled liquid VP: 8.93E-011 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):  0.4597
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.7361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3342
 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):  1.19E-008 Pa (8.93E-011 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  97.9 
   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 =  70.4117 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 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    :  1359
      Log Koc:  3.133 

 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 = 2.947 (BCF = 886.1)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+008  hours   (1.381E+007 days)
    Half-Life from Model Lake : 3.615E+009  hours   (1.506E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0641          2.59         1000       
   Water     12.3            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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