ChemSpider 2D Image | N-[4-(Allyloxy)-3-bromo-5-methoxybenzyl]-2-adamantanamine | C21H28BrNO2

N-[4-(Allyloxy)-3-bromo-5-methoxybenzyl]-2-adamantanamine

  • Molecular FormulaC21H28BrNO2
  • Average mass406.357 Da
  • Monoisotopic mass405.130341 Da
  • ChemSpider ID3903106

More details:

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

N-[4-(Allyloxy)-3-brom-5-methoxybenzyl]-2-adamantanamin [German] [ACD/IUPAC Name]
N-[4-(Allyloxy)-3-bromo-5-methoxybenzyl]-2-adamantanamine [ACD/IUPAC Name]
N-[4-(Allyloxy)-3-bromo-5-méthoxybenzyl]-2-adamantanamine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-2-amine, N-[[3-bromo-5-methoxy-4-(2-propen-1-yloxy)phenyl]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.8±27.3 °C
Index of Refraction: 1.592
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 8.05
ACD/KOC (pH 5.5): 22.76
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 206.12
ACD/KOC (pH 7.4): 582.67
Polar Surface Area: 30 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 309.2±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.2376
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.526E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -6.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8614
   Biowin2 (Non-Linear Model)     :   0.7626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0734  (months      )
   Biowin4 (Primary Survey Model) :   3.3055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2837
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4942
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.4110 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.308E+004
      Log Koc:  4.864 

 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 = 3.879 (BCF = 7572)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.371E+005  hours   (1.821E+004 days)
    Half-Life from Model Lake : 4.769E+006  hours   (1.987E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.00763         1.33         1000       
   Water     2.83            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 4.36e+003 hr

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