ChemSpider 2D Image | N-(5-Bromo-2-methoxybenzyl)-2-methoxyethanamine | C11H16BrNO2

N-(5-Bromo-2-methoxybenzyl)-2-methoxyethanamine

  • Molecular FormulaC11H16BrNO2
  • Average mass274.154 Da
  • Monoisotopic mass273.036438 Da
  • ChemSpider ID3907799

More details:

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

Benzenemethanamine, 5-bromo-2-methoxy-N-(2-methoxyethyl)- [ACD/Index Name]
N-(5-Brom-2-methoxybenzyl)-2-methoxyethanamin [German] [ACD/IUPAC Name]
N-(5-Bromo-2-methoxybenzyl)-2-methoxyethanamine [ACD/IUPAC Name]
N-(5-Bromo-2-méthoxybenzyl)-2-méthoxyéthanamine [French] [ACD/IUPAC Name]
(5-BROMO-2-METHOXYBENZYL)-(2-METHOXYETHYL)AMINE
[(5-bromo-2-methoxyphenyl)methyl](2-methoxyethyl)amine
880812-26-0 [RN]
AC1NG943
AG-A-05696
AGN-PC-0LG2TM
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 321.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.3±25.1 °C
    Index of Refraction: 1.527
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.17
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 9.92
    ACD/KOC (pH 7.4): 110.24
    Polar Surface Area: 30 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 210.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000138  (Modified Grain method)
    Subcooled liquid VP: 0.000706 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):  2189
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7051.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4451
   Biowin2 (Non-Linear Model)     :   0.0670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.1392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5333
 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):  0.0941 Pa (0.000706 mm Hg)
  Log Koa (Koawin est  ): 9.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2639 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.6
      Log Koc:  2.336 

 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 = 1.018 (BCF = 10.43)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.97E+006  hours   (8.21E+004 days)
    Half-Life from Model Lake :  2.15E+007  hours   (8.956E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00422         2.17         1000       
   Water     19.5            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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