ChemSpider 2D Image | 12-Bromotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine | C16H16BrN

12-Bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine

  • Molecular FormulaC16H16BrN
  • Average mass302.209 Da
  • Monoisotopic mass301.046600 Da
  • ChemSpider ID4334023

More details:

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

12-Bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine [ACD/IUPAC Name]
12-Bromotricyclo[8.2.2.24,7]hexadéca-1(12),4,6,10,13,15-hexaén-5-amine [French] [ACD/IUPAC Name]
12-Bromtricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amin [German] [ACD/IUPAC Name]
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaen-5-amine, 12-bromo- [ACD/Index Name]
12-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 427.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.4±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3508.59
ACD/KOC (pH 5.5): 11650.84
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3887.94
ACD/KOC (pH 7.4): 12910.55
Polar Surface Area: 26 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 220.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-007  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  0.2954
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7948 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -4.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4331
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2766
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0731
 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):  0.00116 Pa (8.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.00332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0856 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.21 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.8815 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.766 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.966150 E-17 cm3/molecule-sec
      Half-Life =     0.231 Days (at 7E11 mol/cm3)
      Half-Life =      5.538 Hrs
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.042E+004
      Log Koc:  4.483 

 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 = 3.453 (BCF = 2836)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2294  hours   (95.59 days)
    Half-Life from Model Lake : 2.517E+004  hours   (1049 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.02            0.744        1000       
   Water     8.18            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  42.2            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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