ChemSpider 2D Image | binifibrate | C25H23ClN2O7

binifibrate

  • Molecular FormulaC25H23ClN2O7
  • Average mass498.912 Da
  • Monoisotopic mass498.119385 Da
  • ChemSpider ID62116

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

2-(p-Chlorophenoxy)-2-methylpropionic Acid Ester with 1,3-Dinicotinoyloxy-2-propanol
2-[2-(4-Chlorophenoxy)-2-methyl-1-oxopropoxy]-1,3-propanediyl 3-pyridinecarboxylate
2-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}-1,3-propanediyl dinicotinate [ACD/IUPAC Name]
2-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}propane-1,3-diyl dinicotinate
2-{[2-(4-Chlorphenoxy)-2-methylpropanoyl]oxy}-1,3-propandiyl-dinicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic Acid 2-[2-(4-Chlorophenoxy)-2-methyl-1-oxopropoxy]-1,3-propanediyl Ester
3-Pyridinecarboxylic acid, 2-[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]-1,3-propanediyl ester [ACD/Index Name]
4956
69047-39-8 [RN]
9NGZ4GPE20
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WAC 104 [DBID]
WAC-104 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.3±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 126.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 665.42
ACD/KOC (pH 5.5): 3644.04
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 669.63
ACD/KOC (pH 7.4): 3667.13
Polar Surface Area: 114 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 379.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-009 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):  0.5521
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5255 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4890
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6087
   Biowin6 (MITI Non-Linear Model):   0.1523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6571
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 19.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  5.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8420 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.838E+006
      Log Koc:  6.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.689E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.502  days   
  Kb Half-Life at pH 7:       1.301  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.113 (BCF = 129.7)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+014  hours   (1.159E+013 days)
    Half-Life from Model Lake : 3.035E+015  hours   (1.265E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       5.46e-009       16.2         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr




                    

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