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ChemSpider 2D Image | JTE-907 | C24H26N2O6

JTE-907

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID8043461

More details:






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

282089-49-0 [RN]
3-Quinolinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)-1,2-dihydro-7-methoxy-2-oxo-8-(pentyloxy)- [ACD/Index Name]
3-quinolinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)-
DAV3Q7SNOL
JTE-907 [Wiki]
N-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)quinoline-3-carboxamide
N-(1,3-Benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-(pentyloxy)-1,2-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-7-méthoxy-2-oxo-8-(pentyloxy)-1,2-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-(pentyloxy)-1,2-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-(pentyloxy)-1,2-dihydroquinoline-3-carboxamide
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2479
      Cannabinoid Receptors Tocris Bioscience 2479
      CB2 Receptors Tocris Bioscience 2479
      Highly selective cannabinoid CB2 receptor inverse agonist. Binds with high affinity to rat, mouse and human CB2 receptors (Ki values are 0.38, 1.55 and 35.9 nM respectively). Produces anti-inflammator y effects in vivo. Tocris Bioscience 2479
      Highly selective cannabinoid CB2 receptor inverse agonist. Binds with high affinity to rat, mouse and human CB2 receptors (Ki values are 0.38, 1.55 and 35.9 nM respectively). Produces anti-inflammatory effects in vivo. Tocris Bioscience 2479
      Selective CB2 receptor antagonist/inverse agonist Tocris Bioscience 2479
      Selective CB2 receptor inverse agonist Tocris Bioscience 2479

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

Density: 1.3±0.1 g/cm3
Boiling Point: 704.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.7±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.35
ACD/KOC (pH 5.5): 1864.85
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 257.08
ACD/KOC (pH 7.4): 1841.38
Polar Surface Area: 95 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 346.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-012 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):  119.2
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8503e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.212E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3219
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0284
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2367
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 14.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  115 
   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 = 560.2617 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.746 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    59.050003 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.946 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    :  21.85
      Log Koc:  1.339 

 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 = 0.355 (BCF = 2.262)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+012  hours   (4.187E+010 days)
    Half-Life from Model Lake : 1.096E+013  hours   (4.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00905         0.231        1000       
   Water     39.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 831 hr




                    

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