ChemSpider 2D Image | [(1S,2S,3R,6S,9Z)-9-(4-Bromobenzylidene)-7-azatricyclo[4.3.1.0~3,7~]dec-2-yl]methyl benzoate | C24H24BrNO2

[(1S,2S,3R,6S,9Z)-9-(4-Bromobenzylidene)-7-azatricyclo[4.3.1.03,7]dec-2-yl]methyl benzoate

  • Molecular FormulaC24H24BrNO2
  • Average mass438.357 Da
  • Monoisotopic mass437.099030 Da
  • ChemSpider ID9936629

  • 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

[(1S,2S,3R,6S,9Z)-9-(4-Brombenzyliden)-7-azatricyclo[4.3.1.03,7]dec-2-yl]methyl-benzoat [German] [ACD/IUPAC Name]
[(1S,2S,3R,6S,9Z)-9-(4-Bromobenzylidene)-7-azatricyclo[4.3.1.03,7]dec-2-yl]methyl benzoate [ACD/IUPAC Name]
3,7-Methanoindolizine-8-methanol, 6-[(4-bromophenyl)methylene]octahydro-, benzoate (ester), (3S,6Z,7S,8S,8aR)- [ACD/Index Name]
Benzoate de [(1S,2S,3R,6S,9Z)-9-(4-bromobenzylidène)-7-azatricyclo[4.3.1.03,7]déc-2-yl]méthyle [French] [ACD/IUPAC 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: 546.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±23.2 °C
Index of Refraction: 1.664
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 30.85
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 207.58
ACD/KOC (pH 7.4): 484.31
Polar Surface Area: 30 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 307.4±5.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    Subcooled liquid VP: 6.37E-008 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):  0.1139
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044008 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 :   2.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.925E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -8.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.2247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0019  (months      )
   Biowin4 (Primary Survey Model) :   3.0076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0919
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0774
 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):  8.49E-006 Pa (6.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  33.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.9140 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.657E+006
      Log Koc:  6.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.987 (BCF = 9700)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.497E+006  hours   (2.29E+005 days)
    Half-Life from Model Lake : 5.997E+007  hours   (2.499E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00249         0.263        1000       
   Water     2.63            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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