ChemSpider 2D Image | 4-({4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}oxy)-4-oxobutanoic acid | C25H27ClFNO5

4-({4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}oxy)-4-oxobutanoic acid

  • Molecular FormulaC25H27ClFNO5
  • Average mass475.937 Da
  • Monoisotopic mass475.156189 Da
  • ChemSpider ID79517

More details:

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

4-({4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}oxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({4-(4-Chlorphenyl)-1-[4-(4-fluorphenyl)-4-oxobutyl]-4-piperidinyl}oxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-(4-chlorophényl)-1-[4-(4-fluorophényl)-4-oxobutyl]-4-pipéridinyl}oxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl] ester [ACD/Index Name]
4-((4-(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)oxy)-4-oxobutanoic acid
4-({4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}oxy)-4-oxobutanoicacid
87425-73-8 [RN]
93620-65-6 [RN]
BUTANEDIOIC ACID MONO(4-(4-CHLOROPHENYL)-1-(4-(4-FLUOROPHENYL)-4-OXOBUTYL)-PIPERIDIN-4-YL) ESTER
Butanedioic acid, mono(4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-4-piperidinyl) ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 634.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.6±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 17.51
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 6.96
Polar Surface Area: 84 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 359.4±5.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.2779
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4223 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -15.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6069
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1221
 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):  5.92E-010 Pa (4.44E-012 mm Hg)
  Log Koa (Koawin est  ): 16.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+003 
       Octanol/air (Koa) model:  2.33E+004 
   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 = 111.8299 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.13E+004
      Log Koc:  4.328 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.388E-002  L/mol-sec
  Kb Half-Life at pH 8:     182.802  days   
  Kb Half-Life at pH 7:       5.005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.809E+013  hours   (3.67E+012 days)
    Half-Life from Model Lake :  9.61E+014  hours   (4.004E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       4.41e-005       2.3          1000       
   Water     30.5            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.44e+003 hr

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