ChemSpider 2D Image | N-(4-Bromobenzyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine | C17H19Br2NO2

N-(4-Bromobenzyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

  • Molecular FormulaC17H19Br2NO2
  • Average mass429.146 Da
  • Monoisotopic mass426.978241 Da
  • ChemSpider ID8518032

More details:

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

Benzeneethanamine, 4-bromo-N-[(4-bromophenyl)methyl]-2,5-dimethoxy- [ACD/Index Name]
N-(4-Brombenzyl)-2-(4-brom-2,5-dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Bromobenzyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(4-Bromobenzyl)-2-(4-bromo-2,5-diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
(4-Bromo-benzyl)-[2-(4-bromo-2,5-dimethoxy-phenyl)-ethyl]-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL294902/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 483.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.2±27.3 °C
Index of Refraction: 1.589
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 4.27
ACD/KOC (pH 5.5): 15.30
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 145.95
ACD/KOC (pH 7.4): 522.27
Polar Surface Area: 30 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 288.6±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.4521
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.510E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -8.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7949
   Biowin2 (Non-Linear Model)     :   0.4360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8121  (months      )
   Biowin4 (Primary Survey Model) :   3.0505  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1809
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5345
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9396 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.539E+004
      Log Koc:  4.743 

 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 = 3.499 (BCF = 3155)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+007  hours   (6.325E+005 days)
    Half-Life from Model Lake : 1.656E+008  hours   (6.9E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.000506        2.54         1000       
   Water     4.28            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  33.3            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

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