ChemSpider 2D Image | JWH-081 | C25H25NO2

JWH-081

  • Molecular FormulaC25H25NO2
  • Average mass371.471 Da
  • Monoisotopic mass371.188538 Da
  • ChemSpider ID8722599

More details:






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

(4-Methoxy-1-naphthyl)(1-pentyl-1H-indol-3-yl)methanon [German] [ACD/IUPAC Name]
(4-Methoxy-1-naphthyl)(1-pentyl-1H-indol-3-yl)methanone [ACD/IUPAC Name]
(4-Méthoxy-1-naphtyl)(1-pentyl-1H-indol-3-yl)méthanone [French] [ACD/IUPAC Name]
210179-46-7 [RN]
77E58024IT
JWH-081 [Wiki]
Methanone, (4-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)- [ACD/Index Name]
(4-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-methanone
(4-Methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
(4-methoxy-1-naphthyl)-(1-pentylindol-3-yl)methanone
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±24.6 °C
Index of Refraction: 1.595
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 111912.52
ACD/KOC (pH 5.5): 143075.66
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 111912.52
ACD/KOC (pH 7.4): 143075.66
Polar Surface Area: 31 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 333.6±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-011  (Modified Grain method)
    Subcooled liquid VP: 9E-009 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):  0.0003915
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.902E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.7978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2088
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8004
 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):  1.2E-006 Pa (9E-009 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  470 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.8602 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.093E+006
      Log Koc:  6.039 

 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 = 3.833 (BCF = 6803)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.25E+006  hours   (3.854E+005 days)
    Half-Life from Model Lake : 1.009E+008  hours   (4.204E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.015           1.37         1000       
   Water     2.05            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.24e+003 hr




                    

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