ChemSpider 2D Image | IACFT | C18H21FINO2

IACFT

  • Molecular FormulaC18H21FINO2
  • Average mass429.268 Da
  • Monoisotopic mass429.060089 Da
  • ChemSpider ID4944487
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2S,3S,5S)-3-(4-Fluorophényl)-8-[(2E)-3-iodo-2-propén-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
180468-34-2 [RN]
1Q4092099O
8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-((2E)-3-iodo-2-propenyl)-, methyl ester, (1R,2S,3S,5S)-
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-[(2E)-3-iodo-2-propen-1-yl]-, methyl ester, (1R,2S,3S,5S)- [ACD/Index Name]
Altropane [Trade name]
IACFT
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-iodo-2-propen-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-iodoprop-2-en-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 440.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.3±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 3.28
    ACD/KOC (pH 5.5): 16.89
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 167.64
    ACD/KOC (pH 7.4): 862.18
    Polar Surface Area: 30 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 286.5±3.0 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) =  4.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
        Subcooled liquid VP: 2.66E-006 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):  2.381
           log Kow used: 4.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3448 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.08E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.562E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.61  (KowWin est)
      Log Kaw used:  -7.355  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.965
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2432
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6541  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1143  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1068
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9723
     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):  0.000355 Pa (2.66E-006 mm Hg)
      Log Koa (Koawin est  ): 11.965
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00846 
           Octanol/air (Koa) model:  0.226 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.234 
           Mackay model           :  0.404 
           Octanol/air (Koa) model:  0.948 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.5121 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  76.4881 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.079625 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec [Trans-]
          Half-Life =    14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.435E+004
          Log Koc:  4.871 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.146E-006  L/mol-sec
      Kb Half-Life at pH 8:    6980.589  years  
      Kb Half-Life at pH 7: 6.981E+004  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.848 (BCF = 704.5)
           log Kow used: 4.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.123E+006  hours   (4.68E+004 days)
        Half-Life from Model Lake : 1.225E+007  hours   (5.106E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              61.67  percent
        Total biodegradation:        0.56  percent
        Total sludge adsorption:    61.10  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       0.00216         3.41         1000       
       Water     3.6             4.32e+003    1000       
       Soil      89.3            8.64e+003    1000       
       Sediment  7.13            3.89e+004    0          
         Persistence Time: 8.29e+003 hr
    
    
    
    
                        

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