ChemSpider 2D Image | JWH-007 | C25H25NO

JWH-007

  • Molecular FormulaC25H25NO
  • Average mass355.472 Da
  • Monoisotopic mass355.193604 Da
  • ChemSpider ID8536309

More details:






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

(2-Methyl-1-pentyl-1H-indol-3-yl)(1-naphthyl)methanon [German] [ACD/IUPAC Name]
(2-Methyl-1-pentyl-1H-indol-3-yl)(1-naphthyl)methanone [ACD/IUPAC Name]
(2-Méthyl-1-pentyl-1H-indol-3-yl)(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
(2-methyl-1-pentyl-1H-indol-3-yl)(naphthalen-1-yl)methanone
155471-10-6 [RN]
5IQ75333OM
JWH-007 [Wiki]
Methanone, (2-methyl-1-pentyl-1H-indol-3-yl)-1-naphthalenyl- [ACD/Index Name]
(2-methyl-1-pentyl-1H-indol-3-yl)-1-naphthalenyl-methanone
(2-Methyl-1-pentyl-1H-indol-3-yl)-naphthalen-1-yl-methanone
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±24.6 °C
Index of Refraction: 1.601
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 193960.81
ACD/KOC (pH 5.5): 212090.59
ACD/LogD (pH 7.4): 7.26
ACD/BCF (pH 7.4): 193960.81
ACD/KOC (pH 7.4): 212090.59
Polar Surface Area: 22 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 327.2±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.0001958
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.4822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2707
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  72.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.8870 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.539E+006
      Log Koc:  6.405 

 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 = 3.362 (BCF = 2301)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.842E+005  hours   (2.017E+004 days)
    Half-Life from Model Lake : 5.282E+006  hours   (2.201E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0182          1.31         1000       
   Water     1.96            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.14e+003 hr




                    

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