ChemSpider 2D Image | BMS614 | C29H24N2O3

BMS614

  • Molecular FormulaC29H24N2O3
  • Average mass448.513 Da
  • Monoisotopic mass448.178680 Da
  • ChemSpider ID392833

More details:

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

182135-66-6 [RN]
253310-42-8 [RN]
4-({[5,5-Dimethyl-8-(3-quinolinyl)-5,6-dihydro-2-naphthalenyl]carbonyl}amino)benzoic acid [ACD/IUPAC Name]
4-({[8-(3-Chinolinyl)-5,5-dimethyl-5,6-dihydro-2-naphthalinyl]carbonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
4-[[[5,6-Dhydro-5,5-dimethyl-8-(3-quinolinyl)-2-naphthalenyl]carbonyl]amino]-benzoic acid
4-[[[5,6-Dihydro-5,5-dimethyl-8-(3-quinolinyl)-2-naphthalenyl]carbonyl]amino]benzoic acid
4-[5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-amido]benzoic acid
4-[5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido] benzoic acid
Acide 4-({[5,5-diméthyl-8-(3-quinoléinyl)-5,6-dihydro-2-naphtalényl]carbonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[5,6-dihydro-5,5-dimethyl-8-(3-quinolinyl)-2-naphthalenyl]carbonyl]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of <ital>p</ital>-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) <greek>alpha</greek>-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderatel y decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. ChEBI CHEBI:132571
      A carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. ChEBI CHEBI:132571

    • Bio Activity:

      Neutral retinoic acid receptor (RAR) ?-selective antagonist (Ki = 2.5 nM). Displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. Anta gonizes agonist-induced coactivator (CoA) recruitment. Tocris Bioscience 3660
      Neutral retinoic acid receptor (RAR) ?-selective antagonist (Ki = 2.5 nM). Displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. Antagonizes agonist-induced coactivator (CoA) recruitment. Tocris Bioscience 3660
      Neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). Displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. Antagonizes agonist-induced coactivator (CoA) recruitment. Tocris Bioscience 3660
      Nuclear Receptors Tocris Bioscience 3660
      Retinoic Acid Receptors Tocris Bioscience 3660
      Selective RAR? antagonist Tocris Bioscience 3660
      Selective RARalpha antagonist Tocris Bioscience 3660

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 321.1±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 1150.89
ACD/KOC (pH 5.5): 2224.45
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 35.04
ACD/KOC (pH 7.4): 67.72
Polar Surface Area: 79 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 348.9±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-016  (Modified Grain method)
    Subcooled liquid VP: 3.4E-013 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):  0.006181
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093997 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 :   9.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -17.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.5075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0295  (months      )
   Biowin4 (Primary Survey Model) :   3.2604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0826
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3937
 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):  4.53E-011 Pa (3.4E-013 mm Hg)
  Log Koa (Koawin est  ): 23.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+004 
       Octanol/air (Koa) model:  1.26E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0883 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.714E+005
      Log Koc:  5.570 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+016  hours   (5.326E+014 days)
    Half-Life from Model Lake : 1.395E+017  hours   (5.811E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       1.39e-006       0.157        1000       
   Water     1.82            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 5.66e+003 hr

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