ChemSpider 2D Image | JWH-073 | C23H21NO

JWH-073

  • Molecular FormulaC23H21NO
  • Average mass327.419 Da
  • Monoisotopic mass327.162323 Da
  • ChemSpider ID8647081

More details:






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

(1-Butyl-1H-indol-3-yl)(1-naphthyl)methanon [German] [ACD/IUPAC Name]
(1-Butyl-1H-indol-3-yl)(1-naphthyl)methanone [ACD/IUPAC Name]
(1-Butyl-1H-indol-3-yl)(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
(1-Butyl-1H-indol-3-yl)-naphthalen-1-yl-methanone
200-835-2 [EINECS]
208987-48-8 [RN]
BBX3BP2772
JWH-073 [Wiki]
JWH-073 solution
Methanone, (1-butyl-1H-indol-3-yl)-1-naphthalenyl- [ACD/Index Name]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±22.6 °C
Index of Refraction: 1.613
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17811.03
ACD/KOC (pH 5.5): 38391.05
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17811.03
ACD/KOC (pH 7.4): 38391.05
Polar Surface Area: 22 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 295.9±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-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):  0.002224
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -7.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.4378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1031
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0203
 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  ): 13.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  9.89 
   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 = 163.9534 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 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    :  8.158E+005
      Log Koc:  5.912 

 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 = 3.392 (BCF = 2467)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.791E+005  hours   (2.83E+004 days)
    Half-Life from Model Lake : 7.409E+006  hours   (3.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.0501          1.57         1000       
   Water     5.19            360          1000       
   Soil      35.1            720          1000       
   Sediment  59.6            3.24e+003    0          
     Persistence Time: 1.17e+003 hr




                    

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