ChemSpider 2D Image | JWH 200 5-hydroxyindole metabolite | C25H24N2O3

JWH 200 5-hydroxyindole metabolite

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID8561709

More details:

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

{5-Hydroxy-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanon [German] [ACD/IUPAC Name]
{5-Hydroxy-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanone [ACD/IUPAC Name]
{5-Hydroxy-1-[2-(4-morpholinyl)éthyl]-1H-indol-3-yl}(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
{5-hydroxy-1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}(naphthalen-1-yl)methanone
133438-72-9 [RN]
JWH 200 5-hydroxyindole metabolite
Methanone, [5-hydroxy-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]-1-naphthalenyl- [ACD/Index Name]
(5-hydroxy-1-(2-morpholinoethyl)-1H-indol-3-yl)(naphthalen-1-yl)methanone
[5-Hydroxy-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-naphthalen-1-yl-methanone
[5-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmethanone
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 345.9±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 78.51
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 259.52
ACD/KOC (pH 7.4): 1695.01
Polar Surface Area: 55 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 314.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.31E-011 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):  5.597
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.937E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -16.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1269
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   2.9897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1126
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2850
 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):  3.08E-009 Pa (2.31E-011 mm Hg)
  Log Koa (Koawin est  ): 20.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  974 
       Octanol/air (Koa) model:  1.11E+008 
   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 = 352.7919 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.829 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.605E+005
      Log Koc:  5.557 

 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 = 1.357 (BCF = 22.75)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.755E+015  hours   (1.565E+014 days)
    Half-Life from Model Lake : 4.097E+016  hours   (1.707E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       9.53e-008       0.728        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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