ChemSpider 2D Image | 2-Iodo-6-methoxy-4-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}phenol | C18H26INO2

2-Iodo-6-methoxy-4-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}phenol

  • Molecular FormulaC18H26INO2
  • Average mass415.309 Da
  • Monoisotopic mass415.100800 Da
  • ChemSpider ID5765058
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Iod-6-methoxy-4-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}phenol [German] [ACD/IUPAC Name]
2-Iodo-6-methoxy-4-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}phenol [ACD/IUPAC Name]
2-Iodo-6-méthoxy-4-{[(1S,5R)-1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-iodo-6-methoxy-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 409.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 201.3±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 20.57
ACD/KOC (pH 7.4): 86.22
Polar Surface Area: 33 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 290.0±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  0.7108
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.288E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5342
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5557  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6434  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5439
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6056
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4490 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+005
      Log Koc:  5.038 

 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 = 3.400 (BCF = 2511)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+008  hours   (6.301E+006 days)
    Half-Life from Model Lake :  1.65E+009  hours   (6.874E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       4.04e-005       3.75         1000       
   Water     2.32            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  22.3            3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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