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ChemSpider 2D Image | JWH-251 | C22H25NO

JWH-251

  • Molecular FormulaC22H25NO
  • Average mass319.440 Da
  • Monoisotopic mass319.193604 Da
  • ChemSpider ID9791472

More details:

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

2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
2-(2-Méthylphényl)-1-(1-pentyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
55H9NDH32M
864445-39-6 [RN]
Ethanone, 2-(2-methylphenyl)-1-(1-pentyl-1H-indol-3-yl)- [ACD/Index Name]
JWH 251
JWH-251 [Wiki]
1-(1-Pentyl-1H-indol-3-yl)-2-o-tolyl-ethanone
1-Pentyl-3-(2-methylphenylacetyl)indole
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27986.16
ACD/KOC (pH 5.5): 53052.60
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27986.16
ACD/KOC (pH 7.4): 53052.60
Polar Surface Area: 22 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 307.5±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 5.59E-007 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):  0.02642
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -6.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8201
   Biowin2 (Non-Linear Model)     :   0.7345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2016
 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):  7.45E-005 Pa (5.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7141 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.965E+005
      Log Koc:  5.598 

 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 = 3.467 (BCF = 2929)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+005  hours   (4580 days)
    Half-Life from Model Lake : 1.199E+006  hours   (4.997E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0207          1.68         1000       
   Water     2.55            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  63.6            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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