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ChemSpider 2D Image | AM-694 | C20H19FINO

AM-694

  • Molecular FormulaC20H19FINO
  • Average mass435.274 Da
  • Monoisotopic mass435.049530 Da
  • ChemSpider ID8064843

More details:






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

[1-(5-Fluoropentyl)-1H-indol-3-yl](2-iodophenyl)methanone [ACD/IUPAC Name]
[1-(5-Fluoropentyl)-1H-indol-3-yl](2-iodophényl)méthanone [French] [ACD/IUPAC Name]
[1-(5-Fluorpentyl)-1H-indol-3-yl](2-iodphenyl)methanon [German] [ACD/IUPAC Name]
335161-03-0 [RN]
6RK7KN7L1O
AM-694
Methanone, [1-(5-fluoropentyl)-1H-indol-3-yl](2-iodophenyl)- [ACD/Index Name]
[1-(5-fluoropentyl)-1H-indol-3-yl](2-iodophenyl)-methanone
[1-(5-fluoropentyl)indol-3-yl]-(2-iodophenyl)methanone
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of indoles that is 1<element>H</element>-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an <ital>o</ital>-fluorobenzoyl group. It is a se lective agonist for the CB<smallsub>1</smallsub> cannabinoid receptor; Ki values for the CB<smallsub>1</smallsub> and CB<smallsub>2</smallsub> receptors are 0.08 and 1.44 nM, respectively. ChEBI CHEBI:138017
      A member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a se; lective agonist for the CB1 ca nnabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138017
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±27.3 °C
Index of Refraction: 1.619
Molar Refractivity: 104.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7607.60
ACD/KOC (pH 5.5): 20882.76
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7607.60
ACD/KOC (pH 7.4): 20882.76
Polar Surface Area: 22 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 297.6±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.002719
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.150E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -6.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2115
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1698  (months      )
   Biowin4 (Primary Survey Model) :   3.0704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5107
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2847
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  4.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3406 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.047E+005
      Log Koc:  5.607 

 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 = 3.718 (BCF = 5223)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+005  hours   (5215 days)
    Half-Life from Model Lake : 1.366E+006  hours   (5.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0157          1.75         1000       
   Water     1.62            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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