tamibarotene C22H25NO3 structure

C22H25NO3 structure
Molecular Formula C22H25NO3
Average mass 351.439 Da
Density 1.2±0.1 g/cm3
Boiling Point 449.6±45.0 °C at 760 mmHg
Flash Point 225.7±28.7 °C
Molar Refractivity 103.2±0.3 cm3
Polarizability 40.9±0.5 10-24cm3
Surface Tension 48.0±3.0 dyne/cm
Molar Volume 304.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 076041
      None LKT Labs
      [T0249]
    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 3507
      Others MedChem Express HY-14652
      RAR/RXR MedChem Express HY-14652
      RAR? agonist; anticancer Tocris Bioscience 3507
      Retinoic acid receptor ? (RAR?) agonist that induces differentiation (ED50 = 0.79 nM) and apoptosis of HL-60 cells in vitro. Exhibits antiproliferative effects against a variety of human tumor cells l
      ines (mean values of 35, 40 and 60% growth inhibition at 0.1, 1 and 10 ?M respectively) and displays anticancer activity against acute promyelocytic leukemia in vivo. Tocris Bioscience 3507
      Retinoic acid receptor ? (RAR?) agonist that induces differentiation (ED50 = 0.79 nM) and apoptosis of HL-60 cells in vitro. Exhibits antiproliferative effects against a variety of human tumor cells lines (mean values of 35, 40 and 60% growth inhibition at 0.1, 1 and 10 ?M respectively) and displays anticancer activity against acute promyelocytic leukemia in vivo. Tocris Bioscience 3507
      Retinoic Acid Receptors Tocris Bioscience 3507
      Tamibarotene(Am-80) is a retinoic acid receptor ? (RAR?) agonist that induces differentiation (ED50 = 0.79 nM) and apoptosis of HL-60 cells in vitro. MedChem Express HY-14652

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 225.7±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 391.60
ACD/KOC (pH 5.5): 789.16
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 20.78
ACD/KOC (pH 7.4): 41.88
Polar Surface Area: 66 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 304.5±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) = 5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 536.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 229.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.01E-011 (Modified Grain method)
 Subcooled liquid VP: 3.18E-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): 0.05985
 log Kow used: 5.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.30236 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 : 8.11E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.86 (KowWin est)
 Log Kaw used: -10.479 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.339
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5994
 Biowin2 (Non-Linear Model) : 0.4220
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0319 (months )
 Biowin4 (Primary Survey Model) : 3.2470 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3979
 Biowin6 (MITI Non-Linear Model): 0.0851
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2953
 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): 4.24E-007 Pa (3.18E-009 mm Hg)
 Log Koa (Koawin est ): 16.339
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.08 
 Octanol/air (Koa) model: 5.36E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 171.8401 E-12 cm3/molecule-sec
 Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.747 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
 Half-Life = 1.163 Days (at 7E11 mol/cm3)
 Half-Life = 27.923 Hrs
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5810
 Log Koc: 3.764 

 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: 5.86 (estimated)

 Volatilization from Water:
 Henry LC: 8.11E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.353E+009 hours (5.639E+007 days)
 Half-Life from Model Lake : 1.476E+010 hours (6.152E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 91.45 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.69 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 0.000892 1.42 1000 
 Water 2.8 1.44e+003 1000 
 Soil 52.2 2.88e+003 1000 
 Sediment 45 1.3e+004 0 
 Persistence Time: 4.89e+003 hr




 

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