ChemSpider 2D Image | tamibarotene | C22H25NO3

tamibarotene

  • Molecular FormulaC22H25NO3
  • Average mass351.439 Da
  • Monoisotopic mass351.183441 Da
  • ChemSpider ID97231

More details:



Featured data source



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

-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbamoyl)benzoic acid
4-(((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)amino)carbonyl)-benzoic acid
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbamoyl]benzoic acid [ACD/IUPAC Name]
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
7349
94497-51-5 [RN]
Acide 4-[(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
Am80
Amnoid [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08V52GZ3H9 [DBID]
AM 80 [DBID]
UNII-08V52GZ3H9 [DBID]
AIDS130644 [DBID]
AIDS-130644 [DBID]
AM-80 [DBID]
C12864 [DBID]
D01418 [DBID]
NCI60_004716 [DBID]
NSC608000 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 076041
      None LKT Labs [T0249]
    • Chemical Class:

      A dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. ChEBI CHEBI:32181
    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 3507
      Others MedChem Express HY-14652
      RAR/RXR MedChem Express HY-14652
      RAR? agonist; anticancer Tocris Bioscience 3507
      RARalpha 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 receptor alpha (RARalpha) 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 muM 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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