ChemSpider 2D Image | CB-13 | C26H24O2

CB-13

  • Molecular FormulaC26H24O2
  • Average mass368.468 Da
  • Monoisotopic mass368.177643 Da
  • ChemSpider ID7975182

More details:






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

1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
1-Naphthyl[4-(pentyloxy)-1-naphthyl]methanon [German] [ACD/IUPAC Name]
1-Naphthyl[4-(pentyloxy)-1-naphthyl]methanone [ACD/IUPAC Name]
1-Naphtyl[4-(pentyloxy)-1-naphtyl]méthanone [French] [ACD/IUPAC Name]
432047-72-8 [RN]
9XRJ6055XT
CB-13 [Wiki]
Methanone, 1-naphthalenyl[4-(pentyloxy)-1-naphthalenyl]- [ACD/Index Name]
naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone
naphthalen-1-yl[4-(pentyloxy)naphthalen-1-yl]methanone
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2928
      Cannabinoid Receptors Tocris Bioscience 2928
      Non-selective Cannabinoids Tocris Bioscience 2928
      Potent dual CB1/CB2 agonist Tocris Bioscience 2928
      Potent, orally active CB1/CB2 receptor agonist with limited brain penetration (EC50 values are 6.1 and 27.9 nM for CB1 and CB2 receptors respectively). Displays antihyperalgesic activity in a rat mode l of neuropathic pain with no CNS side effects. Tocris Bioscience 2928
      Potent, orally active CB1/CB2 receptor agonist with limited brain penetration (EC50 values are 6.1 and 27.9 nM for CB1 and CB2 receptors respectively). Displays antihyperalgesic activity in a rat model of neuropathic pain with no CNS side effects. Tocris Bioscience 2928
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 559.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 235.1±18.9 °C
Index of Refraction: 1.637
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 287561.47
ACD/KOC (pH 5.5): 281147.09
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 287561.47
ACD/KOC (pH 7.4): 281147.09
Polar Surface Area: 26 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 325.8±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  0.000134
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -6.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8193
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2338
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9117
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  61.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8028 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+006
      Log Koc:  6.066 

 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 = 3.224 (BCF = 1676)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+005  hours   (1.377E+004 days)
    Half-Life from Model Lake : 3.606E+006  hours   (1.503E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0419          3.43         1000       
   Water     1.92            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.21e+003 hr




                    

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