Bexarotene C24H28O2 structure

C24H28O2 structure
Molecular Formula C24H28O2
Average mass 348.478 Da
Density 1.0±0.1 g/cm3
Boiling Point 489.7±44.0 °C at 760 mmHg
Flash Point 229.5±23.1 °C
Molar Refractivity 107.4±0.3 cm3
Polarizability 42.6±0.5 10-24cm3
Surface Tension 39.7±3.0 dyne/cm
Molar Volume 334.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1700
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1700
      no pictogram Axon Medchem 1700
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1700
      Warning Axon Medchem 1700
    • Drug Status:

      approved BIONET-Key Organics SS-4628
    • Bio Activity:

      Bexarotene (Targretin) is a selective RXR agonist approved for the treatment of CTCL.; IC50 value:; Target: retinoid X receptor; Exposure of NSCLC cell lines to bexarotene as a single agent had modest growth inhibitory effects (at > 1 ?M). MedChem Express HY-14171
      Nuclear Receptors Tocris Bioscience 5819
      Others MedChem Express HY-14171
      Potent and selective RXR agonist Tocris Bioscience 5819
      Potent and selective RXR agonist (EC50 values are 24, 25 and 33 nM for RXR?, RXR? and RXR?, respectively). Exhibits >300-fold selectivity for RXR over RAR receptors. Inhibits tumor cell invasion and migration in vitro, and inhibits metastasis and angiogenesis in mouse models. Tocris Bioscience 5819
      Potent and selective RXR agonist (EC50 values are 24, 25 and 33 nM for RXR?, RXR? and RXR?, respectively). Exhibits >300-fold selectivity for RXR over RAR receptors. Inhibits tumor cell invasion and migration in vitro, and inhibits metastasis and angiogenesis in mouse models. Also promotes brown adipogenic differentiation and induces brown adipogenic reprogramming from myoblasts. Tocris Bioscience 5819
      RAR/RXR MedChem Express HY-14171
      Retinoid X Receptor Tocris Bioscience 5819

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 229.5±23.1 °C
Index of Refraction: 1.556
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 19757.74
ACD/KOC (pH 5.5): 16198.78
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 631.27
ACD/KOC (pH 7.4): 517.56
Polar Surface Area: 37 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 334.3±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) = 8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 458.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 193.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.1E-009 (Modified Grain method)
 Subcooled liquid VP: 2.99E-007 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): 0.0002606
 log Kow used: 8.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00093545 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 : 5.20E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.974E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.65 (KowWin est)
 Log Kaw used: -4.672 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.322
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3906
 Biowin2 (Non-Linear Model) : 0.0491
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0927 (months )
 Biowin4 (Primary Survey Model) : 3.0458 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2867
 Biowin6 (MITI Non-Linear Model): 0.0420
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8805
 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): 3.99E-005 Pa (2.99E-007 mm Hg)
 Log Koa (Koawin est ): 13.322
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0753 
 Octanol/air (Koa) model: 5.15 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.731 
 Mackay model : 0.858 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 263.7166 E-12 cm3/molecule-sec
 Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.202 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.540000 E-17 cm3/molecule-sec
 Half-Life = 0.152 Days (at 7E11 mol/cm3)
 Half-Life = 3.648 Hrs
 Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.122E+005
 Log Koc: 5.050 

 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 = 1.000 (BCF = 10)
 log Kow used: 8.65 (estimated)

 Volatilization from Water:
 Henry LC: 5.2E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2104 hours (87.66 days)
 Half-Life from Model Lake : 2.311E+004 hours (962.8 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 0.00755 0.768 1000 
 Water 1.39 1.44e+003 1000 
 Soil 30.1 2.88e+003 1000 
 Sediment 68.5 1.3e+004 0 
 Persistence Time: 4.71e+003 hr


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