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ChemSpider 2D Image | 5-(2-Fluorophenyl)-1-hexyl-3-hydroxy-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C24H26FNO4

5-(2-Fluorophenyl)-1-hexyl-3-hydroxy-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H26FNO4
  • Average mass411.466 Da
  • Monoisotopic mass411.184601 Da
  • ChemSpider ID20197398

More details:

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

2H-Pyrrol-2-one, 5-(2-fluorophenyl)-1-hexyl-1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)- [ACD/Index Name]
5-(2-Fluorophenyl)-1-hexyl-3-hydroxy-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(2-Fluorophényl)-1-hexyl-3-hydroxy-4-(4-méthoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(2-Fluorphenyl)-1-hexyl-3-hydroxy-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(2-FLUOROPHENYL)-1-HEXYL-3-HYDROXY-4-(4-METHOXYBENZOYL)-5H-PYRROL-2-ONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.5±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 154.10
ACD/KOC (pH 5.5): 648.72
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 2.66
ACD/KOC (pH 7.4): 11.19
Polar Surface Area: 67 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 335.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.8835
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31216 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 :   3.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.469E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3577
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2064  (months      )
   Biowin4 (Primary Survey Model) :   3.9264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8902
 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):  1.83E-010 Pa (1.37E-012 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+004 
       Octanol/air (Koa) model:  1.95E+003 
   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 =  67.3426 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.906 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    :  7211
      Log Koc:  3.858 

 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 = 1.587 (BCF = 38.68)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.364E+010  hours   (1.402E+009 days)
    Half-Life from Model Lake :  3.67E+011  hours   (1.529E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0514          3.29         1000       
   Water     11.2            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  3.89            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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