(E)-Elafibranor C22H24O4S structure

C22H24O4S structure
Molecular Formula C22H24O4S
Average mass 384.489 Da
Density 1.2±0.1 g/cm3
Boiling Point 569.0±50.0 °C at 760 mmHg
Flash Point 297.9±30.1 °C
Molar Refractivity 109.2±0.4 cm3
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 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

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