ChemSpider 2D Image | 4-(3-Chloro-4-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one | C22H22ClNO6

4-(3-Chloro-4-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID12282087

More details:

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

2H-Pyrrol-2-one, 4-(3-chloro-4-ethoxybenzoyl)-1,5-dihydro-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)- [ACD/Index Name]
4-(3-Chlor-4-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(3-Chloro-4-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(3-Chloro-4-éthoxybenzoyl)-3-hydroxy-5-(4-hydroxyphényl)-1-(2-méthoxyéthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(3-chloro-4-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-1H-pyrrol-2(5H)-one
4-(3-chloro-4-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one
4-[(3-chloro-4-ethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one
4-[(3-chloro-4-ethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-3-pyrrolin-2-one
879952-01-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.5±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 9.06
ACD/KOC (pH 5.5): 85.37
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 96 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 315.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-016  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  219.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.107E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -18.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.1135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1111  (months      )
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2968
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1078
 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):  7E-012 Pa (5.25E-014 mm Hg)
  Log Koa (Koawin est  ): 20.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+005 
       Octanol/air (Koa) model:  3.16E+007 
   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 = 107.0879 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  344.6
      Log Koc:  2.537 

 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 = -0.164 (BCF = 0.6851)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+017  hours   (4.333E+015 days)
    Half-Life from Model Lake : 1.134E+018  hours   (4.727E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.91e-006       2.18         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


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