ChemSpider 2D Image | 3-Butyl-2-[(3,4-dichlorophenoxy)methyl]-8-azabicyclo[3.2.1]octane | C18H25Cl2NO

3-Butyl-2-[(3,4-dichlorophenoxy)methyl]-8-azabicyclo[3.2.1]octane

  • Molecular FormulaC18H25Cl2NO
  • Average mass342.303 Da
  • Monoisotopic mass341.131317 Da
  • ChemSpider ID8078248

More details:






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

3-Butyl-2-[(3,4-dichlorophenoxy)methyl]-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
3-Butyl-2-[(3,4-dichlorophénoxy)méthyl]-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
3-Butyl-2-[(3,4-dichlorphenoxy)methyl]-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane, 3-butyl-2-[(3,4-dichlorophenoxy)methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.9±23.2 °C
Index of Refraction: 1.526
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 20.28
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 10.29
ACD/KOC (pH 7.4): 26.11
Polar Surface Area: 21 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 302.9±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-007  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  0.2366
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.844E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.3360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3950
 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):  0.000845 Pa (6.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6097 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.54E+005
      Log Koc:  5.405 

 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 = 4.234 (BCF = 1.714e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8271  hours   (344.6 days)
    Half-Life from Model Lake : 9.038E+004  hours   (3766 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.0504          3.49         1000       
   Water     2.78            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 2.87e+003 hr




                    

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