ChemSpider 2D Image | Bay 36-7620 | C19H18O2

Bay 36-7620

  • Molecular FormulaC19H18O2
  • Average mass278.345 Da
  • Monoisotopic mass278.130676 Da
  • ChemSpider ID8079411

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aS)-5-Methylen-6a-(2-naphthylmethyl)hexahydro-1H-cyclopenta[c]furan-1-on [German] [ACD/IUPAC Name]
(3aS,6aS)-5-Methylene-6a-(2-naphthylmethyl)hexahydro-1H-cyclopenta[c]furan-1-one [ACD/IUPAC Name]
(3aS,6aS)-5-Méthylène-6a-(2-naphtylméthyl)hexahydro-1H-cyclopenta[c]furan-1-one [French] [ACD/IUPAC Name]
(3aS,6aS)-5-methylidene-6a-(naphthalen-2-ylmethyl)hexahydro-1H-cyclopenta[c]furan-1-one
1H-Cyclopenta[c]furan-1-one, hexahydro-5-methylene-6a-(2-naphthalenylmethyl)-, (3aS,6aS)- [ACD/Index Name]
232605-26-4 [RN]
Bay 36-7620
BAY-36-7620
(3aS,6aS)-5-methylene-3a-(2-naphthylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
(3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)hexahydro-1H-cyclopenta[c]furan-1-one
More...

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

0P934RSF8B [DBID]
UNII:0P934RSF8B [DBID]
UNII-0P934RSF8B [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Bayer Tocris Bioscience 2501

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2501
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 2501
      Glutamate (Metabotropic) Receptors Tocris Bioscience 2501
      Non-competitive mGlu1 antagonist with inverse agonist activity Tocris Bioscience 2501
      Selective mGlu1 receptor non-competitive antagonist (IC50 = 0.16 ?M) with inverse agonist activity. Impairs classical conditioning and associated synaptic plasticity in hippocampal neurons. Exhibits n europrotective and anticonvulsive effects in vivo following systemic administration. Tocris Bioscience 2501
      Selective mGlu1 receptor non-competitive antagonist (IC50 = 0.16 ?M) with inverse agonist activity. Impairs classical conditioning and associated synaptic plasticity in hippocampal neurons. Exhibits neuroprotective and anticonvulsive effects in vivo following systemic administration. Tocris Bioscience 2501
      Selective mGlu1 receptor non-competitive antagonist (IC50 = 0.16 muM) with inverse agonist activity. Impairs classical conditioning and associated synaptic plasticity in hippocampal neurons. Exhibits neuroprotective and anticonvulsive effects in vivo following systemic administration. Tocris Bioscience 2501

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 199.8±23.1 °C
Index of Refraction: 1.633
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 876.36
ACD/KOC (pH 5.5): 4446.03
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 876.36
ACD/KOC (pH 7.4): 4446.03
Polar Surface Area: 26 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 233.1±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-006 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):  3.388
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066035 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.464E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -4.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.8797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.2123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5837
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 8.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  9.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.00755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3471 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.283E+004
      Log Koc:  4.723 

 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 = 2.622 (BCF = 418.7)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      758.9  hours   (31.62 days)
    Half-Life from Model Lake :       8419  hours   (350.8 days)

 Removal In Wastewater Treatment:
    Total removal:              45.83  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.35  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0824          2.11         1000       
   Water     15.8            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  7.64            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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