bempedoic acid C19H36O5 structure

C19H36O5 structure
Molecular Formula C19H36O5
Average mass 344.486 Da
Density 1.0±0.1 g/cm3
Boiling Point 506.5±35.0 °C at 760 mmHg
Flash Point 274.2±22.4 °C
Molar Refractivity 94.6±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 41.5±3.0 dyne/cm
Molar Volume 329.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      AMPK MedChem Express HY-12357
      ETC-1002(ESP-55016) is a novel, first-in-class, orally available, once-daily LDL-C lowering small molecule; activator of hepatic AMP-activated protein kinase (AMPK); also has potent inhibitory activity against hepatic ATP-citrate lyase(IC50=29 uM).; IC50 value: 29 uM(ATP-citrate lyase) [1]; Target: AMPK activator; in vitro: ETC-1002 free acid activates AMP-activated protein kinase in a Ca(2+)/calmodulin-dependent kinase ?-independent and liver kinase ? 1-dependent manner, without detectable changes in adenylate energy charge. MedChem Express HY-12357
      PI3K/Akt/mTOR MedChem Express HY-12357
      PI3K/Akt/mTOR; MedChem Express HY-12357

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 274.2±22.4 °C
Index of Refraction: 1.486
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 15.61
ACD/KOC (pH 5.5): 94.90
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 329.4±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) = 4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 474.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method)
 Subcooled liquid VP: 1.15E-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): 3.863
 log Kow used: 4.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5669 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.39E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.901E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.85 (KowWin est)
 Log Kaw used: -12.245 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.095
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5198
 Biowin2 (Non-Linear Model) : 0.0509
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9028 (weeks )
 Biowin4 (Primary Survey Model) : 3.9444 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7911
 Biowin6 (MITI Non-Linear Model): 0.7160
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4497
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.53E-007 Pa (1.15E-009 mm Hg)
 Log Koa (Koawin est ): 17.095
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 19.6 
 Octanol/air (Koa) model: 3.05E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.2522 E-12 cm3/molecule-sec
 Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.889 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1568
 Log Koc: 3.195 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 4.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.818E+010 hours (3.257E+009 days)
 Half-Life from Model Lake : 8.529E+011 hours (3.554E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 72.39 percent
 Total biodegradation: 0.64 percent
 Total sludge adsorption: 71.75 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 0.000222 9.78 1000 
 Water 13.5 360 1000 
 Soil 75.4 720 1000 
 Sediment 11.1 3.24e+003 0 
 Persistence Time: 872 hr




 

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