Found 366 results

Search term: MF = 'C_{26}H_{30}ClNO_{5}'
ChemSpider 2D Image | 5-(4-Chlorophenyl)-3-hydroxy-4-(4-isobutoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one | C26H30ClNO5

5-(4-Chlorophenyl)-3-hydroxy-4-(4-isobutoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H30ClNO5
  • Average mass471.973 Da
  • Monoisotopic mass471.181244 Da
  • ChemSpider ID11888343

More details:

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

2H-Pyrrol-2-one, 5-(4-chlorophenyl)-1,5-dihydro-3-hydroxy-1-(3-methoxypropyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]- [ACD/Index Name]
5-(4-Chlorophenyl)-3-hydroxy-4-(4-isobutoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(4-Chlorophényl)-3-hydroxy-4-(4-isobutoxy-3-méthylbenzoyl)-1-(3-méthoxypropyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-3-hydroxy-4-(4-isobutoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(4-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
5-(4-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-{[3-methyl-4-(2-methylpropoxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one
5-(4-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-{[3-methyl-4-(2-methylpropoxy)phenyl]carbonyl}-3-pyrrolin-2-one
5-(4-chlorophenyl)-3-hydroxy-4-(4-isobutoxy-3-methylbenzoyl)-1-(3-methoxypropyl)-1H-pyrrol-2(5H)-one
500278-80-8 [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: 645.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 344.4±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 128.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 198.95
    ACD/KOC (pH 5.5): 778.88
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 3.43
    ACD/KOC (pH 7.4): 13.44
    Polar Surface Area: 76 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 382.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-017  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.2723
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22896 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 :   2.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -13.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5554
   Biowin2 (Non-Linear Model)     :   0.0494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8912  (months      )
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1538
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7797
 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):  5.01E-012 Pa (3.76E-014 mm Hg)
  Log Koa (Koawin est  ): 18.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+005 
       Octanol/air (Koa) model:  3.37E+005 
   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 =  90.2233 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 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    :  1812
      Log Koc:  3.258 

 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 = 1.705 (BCF = 50.67)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.401E+012  hours   (1.834E+011 days)
    Half-Life from Model Lake : 4.801E+013  hours   (2.001E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0292          2.55         1000       
   Water     10.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  5.08            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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