ChemSpider 2D Image | JWH-030 | C20H21NO


  • Molecular FormulaC20H21NO
  • Average mass291.387 Da
  • Monoisotopic mass291.162323 Da
  • ChemSpider ID8147131

More details:

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

162934-73-8 [RN]
1-Naphthyl(1-pentyl-1H-pyrrol-3-yl)methanon [German] [ACD/IUPAC Name]
1-Naphthyl(1-pentyl-1H-pyrrol-3-yl)methanone [ACD/IUPAC Name]
1-Naphtyl(1-pentyl-1H-pyrrol-3-yl)méthanone [French] [ACD/IUPAC Name]
JWH 030
JWH-030 [Wiki]
Methanone, 1-naphthalenyl(1-pentyl-1H-pyrrol-3-yl)- [ACD/Index Name]

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


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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 455.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.2±21.2 °C
    Index of Refraction: 1.578
    Molar Refractivity: 91.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 25127.34
    ACD/KOC (pH 5.5): 49114.56
    ACD/LogD (pH 7.4): 6.09
    ACD/BCF (pH 7.4): 25127.34
    ACD/KOC (pH 7.4): 49114.56
    Polar Surface Area: 22 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 276.2±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) =  5.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.03E-008  (Modified Grain method)
        Subcooled liquid VP: 2.09E-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):  0.1794
           log Kow used: 5.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.2079 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.12E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.716E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.72  (KowWin est)
      Log Kaw used:  -6.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.782
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7241
       Biowin2 (Non-Linear Model)     :   0.5650
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8311  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2432
       Biowin6 (MITI Non-Linear Model):   0.1077
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8034
     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):  0.000279 Pa (2.09E-006 mm Hg)
      Log Koa (Koawin est  ): 11.782
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0108 
           Octanol/air (Koa) model:  0.149 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.28 
           Mackay model           :  0.463 
           Octanol/air (Koa) model:  0.922 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 125.2564 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.025 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.3E+005
          Log Koc:  5.114 
     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 = 2.865 (BCF = 732.6)
           log Kow used: 5.72 (estimated)
     Volatilization from Water:
        Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.715E+004  hours   (1964 days)
        Half-Life from Model Lake : 5.145E+005  hours   (2.144E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              90.50  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.74  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       0.0852          2.05         1000       
       Water     9.45            360          1000       
       Soil      45.9            720          1000       
       Sediment  44.6            3.24e+003    0          
         Persistence Time: 894 hr

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