ChemSpider 2D Image | Biphenylindanone A | C30H30O4

Biphenylindanone A

  • Molecular FormulaC30H30O4
  • Average mass454.557 Da
  • Monoisotopic mass454.214417 Da
  • ChemSpider ID8044271

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 3'-[[(2-cyclopentyl-2,3-dihydro-6,7-dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]- [ACD/Index Name]
3'-[[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl]biphenyl-4-carboxylic acid
3'-{[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
3'-{[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}-4-biphenylcarboxylic acid [ACD/IUPAC Name]
866823-73-6 [RN]
Acide 3'-{[(2-cyclopentyl-6,7-diméthyl-1-oxo-2,3-dihydro-1H-indén-5-yl)oxy]méthyl}-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
BINA
Biphenyl indanone A
Biphenylindanone A [Wiki]
Biphenyl-indanone A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4048
      Biochemicals & small molecules/Agonists & activators Hello Bio HB0133
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 4048
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4048
      Potent and selective mGlu<sub>2</sub> receptor positive allosteric modulator (EC<sub>50</sub> = 33.2 nM). Shows anxiolytic, antipsychotic effects and decreases drug addiction behaviors in rats. Hello Bio HB0133
      Potent, selective mGlu<sub>2</sub> positive allosteric modulator Hello Bio HB0133
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group II (mGlu<sub>3</sub>, mGlu<sub>2</sub>) Hello Bio HB0133
      Selective positive allosteric modulator of mGlu2 Tocris Bioscience 4048
      Selective positive allosteric modulator of mGlu2 (EC50 = 33.2 nM in CHO cells expressing human mGlu2). Displays no effect on glutamate-induced activation of other mGlu receptor subtypes. Exhibits anti psychotic and anxiolytic properties in mice. Tocris Bioscience 4048
      Selective positive allosteric modulator of mGlu2 (EC50 = 33.2 nM in CHO cells expressing human mGlu2). Displays no effect on glutamate-induced activation of other mGlu receptor subtypes. Exhibits antipsychotic and anxiolytic properties in mice. Tocris Bioscience 4048

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

Density: 1.2±0.1 g/cm3
Boiling Point: 676.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 225.8±25.0 °C
Index of Refraction: 1.627
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.27
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 14569.06
ACD/KOC (pH 5.5): 13804.20
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 416.22
ACD/KOC (pH 7.4): 394.37
Polar Surface Area: 64 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 372.5±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) =  8.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  3.987e-005
       log Kow used: 8.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4481e-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 :   7.80E-014  atm-m3/mole
   Group Method:   1.44E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.83  (KowWin est)
  Log Kaw used:  -11.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0107
   Biowin2 (Non-Linear Model)     :   0.9243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9773  (months      )
   Biowin4 (Primary Survey Model) :   3.0490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2449
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 20.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  5.2E+007 
   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 = 186.7274 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.146E+005
      Log Koc:  5.711 

 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: 8.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.669E+010  hours   (3.612E+009 days)
    Half-Life from Model Lake : 9.457E+011  hours   (3.94E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00327         1.37         1000       
   Water     1.21            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 5.79e+003 hr

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