ChemSpider 2D Image | BMS493 | C29H24O2

BMS493

  • Molecular FormulaC29H24O2
  • Average mass404.500 Da
  • Monoisotopic mass404.177643 Da
  • ChemSpider ID8084842

  • 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-(2-phenylethynyl)naphthalen-2-yl]ethen-1-yl]benzoic acid
215030-90-3 [RN]
4-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(phenylethynyl)-2-naphthalenyl]ethenyl]-benzoic acid
4-{(E)-2-[5,5-Dimethyl-8-(phenylethinyl)-5,6-dihydro-2-naphthalinyl]vinyl}benzoesäure [German] [ACD/IUPAC Name]
4-{(E)-2-[5,5-Dimethyl-8-(phenylethynyl)-5,6-dihydro-2-naphthalenyl]vinyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{(E)-2-[5,5-diméthyl-8-(phényléthynyl)-5,6-dihydro-2-naphtalényl]vinyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-2-[5,6-dihydro-5,5-dimethyl-8-(2-phenylethynyl)-2-naphthalenyl]ethenyl]- [ACD/Index Name]
BMS 493
BMS204, 493
BMS493
More...

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

CCRIS 4693 [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, phenylethynyl, and 2-(<ital>p</ital>-carboxyphenyl)vinyl groups, respectively (the <stereo>E</stereo> isomer). ChEBI CHEBI:132086
      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, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, resp ectively (the E isomer). ChEBI CHEBI:132086
      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, phenylethynyl, and 2-(p-carboxyphenyl)vinyl; groups, re spectively (the E isomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132086

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 3509
      Pan-RAR inverse agonist Tocris Bioscience 3509
      Pan-retinoic acid receptor (pan-RAR) inverse agonist. Enhances nuclear corepressor (NCoR) interaction with RARs. Binding induces analogous conformational changes in all RAR types (RAR?, RAR? and RAR?) . Tocris Bioscience 3509
      Pan-retinoic acid receptor (pan-RAR) inverse agonist. Enhances nuclear corepressor (NCoR) interaction with RARs. Binding induces analogous conformational changes in all RAR types (RAR?, RAR? and RAR?). Tocris Bioscience 3509
      Pan-retinoic acid receptor (pan-RAR) inverse agonist. Enhances nuclear corepressor (NCoR) interaction with RARs. Binding induces analogous conformational changes in all RAR types (RARalpha, RARbeta and RARgamma). Tocris Bioscience 3509
      Retinoic Acid Receptors Tocris Bioscience 3509

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 271.4±26.2 °C
Index of Refraction: 1.670
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 60014.40
ACD/KOC (pH 5.5): 40366.53
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 1548.12
ACD/KOC (pH 7.4): 1041.29
Polar Surface Area: 37 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 332.9±5.0 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) =  9.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-012  (Modified Grain method)
    Subcooled liquid VP: 6.86E-010 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):  5.29e-005
       log Kow used: 9.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1691e-005 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 :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.06  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.4410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2030  (months      )
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0109
 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):  9.15E-008 Pa (6.86E-010 mm Hg)
  Log Koa (Koawin est  ): 18.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  2.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8191 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 207.4191 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.285999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    38.885998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.046 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.707 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.393E+006
      Log Koc:  6.806 

 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: 9.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.444E+007  hours   (1.851E+006 days)
    Half-Life from Model Lake : 4.848E+008  hours   (2.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00544         0.577        1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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