ChemSpider 2D Image | 3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester | C18H24INO2

3β-(4-Iodophenyl)tropan-2β-carboxylic acid isopropyl ester

  • Molecular FormulaC18H24INO2
  • Average mass413.293 Da
  • Monoisotopic mass413.085175 Da
  • ChemSpider ID7979550

  • 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-Iodophényl)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
146145-21-3 [RN]
1-Methylethyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
3β-(4-Iodophenyl)tropan-2β-carboxylic acid isopropyl ester
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, 1-methylethyl ester, (1R,2S,3S,5S)- [ACD/Index Name]
Isopropyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Isopropyl-(1R,2S,3S,5S)-3-(4-iodphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
3β-(4-Iodophenyl)tropane-2β-carboxylic acid isopropyl ester
Propan-2-yl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

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

RTI 121 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.0±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.67
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 15.40
Polar Surface Area: 30 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 291.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-007  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  1.506
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94709 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1842
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   2.9968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1763
 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):  0.000759 Pa (5.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2556 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.225E+004
      Log Koc:  4.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.234E-006  L/mol-sec
  Kb Half-Life at pH 8:    9833.138  years  
  Kb Half-Life at pH 7: 9.833E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.117 (BCF = 1310)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.175E+005  hours   (2.156E+004 days)
    Half-Life from Model Lake : 5.646E+006  hours   (2.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00954         4.73         1000       
   Water     6.59            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.4            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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