ChemSpider 2D Image | Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-iodo-2-propen-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate | C18H21FINO2

Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-iodo-2-propen-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

  • 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]
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]
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-fluorphenyl)-8-[(2E)-3-iod-2-propen-1-yl]-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [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]
2β-Carbomethoxy-3β-(4-fluorophenyl)-N-(3-iodo-E-allyl)nortropane
8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-(3-iodo-2-propenyl)-, methyl ester, (1R-(1α,2α,3α,5α,8(E)))-
Altropane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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