ChemSpider 2D Image | BMS453 | C27H24O2

BMS453

  • Molecular FormulaC27H24O2
  • Average mass380.478 Da
  • Monoisotopic mass380.177643 Da
  • ChemSpider ID8051109

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-4-[2-(5,6-Dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]-benzoic acid
166977-43-1 [RN]
4-[(1E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
4-[(1E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
4-[(E)-2-(5,5-Dimethyl-8-phenyl-5,6-dihydro-2-naphthalenyl)vinyl]benzoic acid [ACD/IUPAC Name]
4-[(E)-2-(5,5-Dimethyl-8-phenyl-5,6-dihydro-2-naphthalinyl)vinyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-2-(5,5-Dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)vinyl]benzoic acid
Acide 4-[(E)-2-(5,5-diméthyl-8-phényl-5,6-dihydro-2-naphtalényl)vinyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-2-(5,6-dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]- [ACD/Index Name]
BMS 453
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M531IV9E0V [DBID]
UNII:M531IV9E0V [DBID]
UNII-M531IV9E0V [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectivel y (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. ChEBI CHEBI:90739
      A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups; , respectiv ely (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha a; nd RARgamma. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90739

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 3409
      Retinoic Acid Receptors Tocris Bioscience 3409
      Synthetic retinoid and RAR? agonist; also RAR? and RAR? antagonist Tocris Bioscience 3409
      Synthetic retinoid and RARbeta agonist; also RARalpha and RARgamma antagonist Tocris Bioscience 3409
      Synthetic retinoid. Retinoic acid receptor ? (RAR?) agonist in vivo; RAR? and RAR? antagonist in vitro. Inhibits breast cell proliferation by inducing active transforming growth factor ? (TGF?) and ca uses G1 arrest. Tocris Bioscience 3409
      Synthetic retinoid. Retinoic acid receptor ? (RAR?) agonist in vivo; RAR? and RAR? antagonist in vitro. Inhibits breast cell proliferation by inducing active transforming growth factor ? (TGF?) and causes G1 arrest. Tocris Bioscience 3409
      Synthetic retinoid. Retinoic acid receptor beta (RARbeta) agonist in vivo; RARalpha and RARgamma antagonist in vitro. Inhibits breast cell proliferation by inducing active transforming growth factor beta (TGFbeta) and causes G1 arrest. Tocris Bioscience 3409

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 254.9±24.8 °C
Index of Refraction: 1.663
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 29498.83
ACD/KOC (pH 5.5): 24279.28
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 760.94
ACD/KOC (pH 7.4): 626.30
Polar Surface Area: 37 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 325.9±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.0006091
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015221 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 :   7.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -8.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.5260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6593
 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):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  7.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6123 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.2123 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   176.399994 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   188.999985 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.156 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.146 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.919E+006
      Log Koc:  6.283 

 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: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+007  hours   (6.188E+005 days)
    Half-Life from Model Lake :  1.62E+008  hours   (6.751E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00214         0.143        1000       
   Water     1.92            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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