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
Biphenylindanone A [Wiki]
Biphenyl-indanone A
LS-193,571
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      5 Axon Medchem 1644
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1644
      no pictogram Axon Medchem 1644
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1644
      Warning Axon Medchem 1644
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4048
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 4048
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4048
      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

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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