ChemSpider 2D Image | (E)-Elafibranor | C22H24O4S

(E)-Elafibranor

  • Molecular FormulaC22H24O4S
  • Average mass384.489 Da
  • Monoisotopic mass384.139526 Da
  • ChemSpider ID8040573
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-Elafibranor
2-(2,6-Dimethyl-4-{(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxo-1-propen-1-yl}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(2,6-Dimethyl-4-{(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxo-1-propen-1-yl}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
2J3H5C81A5
923978-27-2 [RN]
9973
Acide 2-(2,6-diméthyl-4-{(1E)-3-[4-(méthylsulfanyl)phényl]-3-oxo-1-propén-1-yl}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
GFT505
Propanoic acid, 2-[2,6-dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methyl- [ACD/Index Name]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 46.03
ACD/KOC (pH 5.5): 128.86
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 89 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 316.6±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-011  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  0.1695
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4183 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.3585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2759
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2271
 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):  1.32E-006 Pa (9.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  4.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8110 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.4710 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.864 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5008
      Log Koc:  3.700 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+010  hours   (1.061E+009 days)
    Half-Life from Model Lake : 2.777E+011  hours   (1.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       2.86e-005       4.7          1000       
   Water     5.14            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  36.8            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement