ChemSpider 2D Image | JHW-015 | C23H21NO

JHW-015

  • Molecular FormulaC23H21NO
  • Average mass327.419 Da
  • Monoisotopic mass327.162323 Da
  • ChemSpider ID3480676

More details:






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

(2-Methyl-1-propyl-1H-indol-3-yl)(1-naphthyl)methanon [German] [ACD/IUPAC Name]
(2-Methyl-1-propyl-1H-indol-3-yl)(1-naphthyl)methanone [ACD/IUPAC Name]
(2-Méthyl-1-propyl-1H-indol-3-yl)(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
155471-08-2 [RN]
JHW-015 [Wiki]
Methanone, (2-methyl-1-propyl-1H-indol-3-yl)-1-naphthalenyl- [ACD/Index Name]
W4FL204T10
(2-?METHYL-?1-?PROPYL-?1H-?INDOL-?3-?YL)-?1-?NAPHTHALENYL-?METHA
(2-methyl-1-propyl-1H-indol-3-yl)(naphthalen-1-yl)methanone
(2-methyl-1-propyl-1H-indol-3-yl)-1-naphthalenyl-methanone
More...

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

JWH-015 [DBID] [Wiki]
CCRIS 4693 [DBID]
J4252_SIGMA [DBID]
NCGC00025117-01 [DBID]
Tocris-1341 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09346]
    • Safety:

      20/21/22 Novochemy [NC-09346]
      20/21/36/37/39 Novochemy [NC-09346]
      GHS07; GHS09 Novochemy [NC-09346]
      H304; H332; H403 Novochemy [NC-09346]
      P301+P310; P337+P313 Novochemy [NC-09346]
      R22 Novochemy [NC-09346]
      Warning Novochemy [NC-09346]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1341
      Cannabinoid Receptors Tocris Bioscience 1341
      CB2 Receptors Tocris Bioscience 1341
      Selective CB2 agonist Tocris Bioscience 1341
      Selective CB2 agonist (Ki values are 13.8 and 383 nM as measured at human cloned CB2 and CB1 receptors expressed in CHO cells). Tocris Bioscience 1341
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.7±24.6 °C
Index of Refraction: 1.614
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21585.46
ACD/KOC (pH 5.5): 44053.32
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21585.46
ACD/KOC (pH 7.4): 44053.32
Polar Surface Area: 22 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 295.0±7.0 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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-010  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  0.001991
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.1799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0869
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0049
 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):  9.36E-006 Pa (7.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.0609 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.465E+005
      Log Koc:  5.873 

 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 = 3.436 (BCF = 2726)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.213E+005  hours   (3.422E+004 days)
    Half-Life from Model Lake : 8.959E+006  hours   (3.733E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0167          1.33         1000       
   Water     2.62            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  63.3            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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