ChemSpider 2D Image | 2-(4-Bromophenoxy)-N-(2-methoxyethyl)ethanamine | C11H16BrNO2

2-(4-Bromophenoxy)-N-(2-methoxyethyl)ethanamine

  • Molecular FormulaC11H16BrNO2
  • Average mass274.154 Da
  • Monoisotopic mass273.036438 Da
  • ChemSpider ID1691407

More details:

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

2-(4-Bromophenoxy)-N-(2-methoxyethyl)ethanamine [ACD/IUPAC Name]
2-(4-Bromophénoxy)-N-(2-méthoxyéthyl)éthanamine [French] [ACD/IUPAC Name]
2-(4-Bromphenoxy)-N-(2-methoxyethyl)ethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-(4-bromophenoxy)-N-(2-methoxyethyl)- [ACD/Index Name]
[2-(4-Bromo-phenoxy)-ethyl]-(2-methoxy-ethyl)-amine
[2-(4-BROMOPHENOXY)ETHYL](2-METHOXYETHYL)AMINE
420099-88-3 [RN]
AC1M4M0A
AGN-PC-0KE2QM
AKOS008967372
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0005031.P001 [DBID]
CBMicro_005117 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 341.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.2±23.7 °C
    Index of Refraction: 1.524
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.43
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 12.11
    ACD/KOC (pH 7.4): 122.28
    Polar Surface Area: 30 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 210.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (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):  2445
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-010  atm-m3/mole
   Group Method:   2.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -7.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.796
      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)    :   0.5242
   Biowin6 (MITI Non-Linear Model):   0.3235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5768
 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  ): 9.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8120 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 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    :  230.6
      Log Koc:  2.363 

 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 = 0.975 (BCF = 9.444)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.056E+006  hours   (1.69E+005 days)
    Half-Life from Model Lake : 4.425E+007  hours   (1.844E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00211         1.77         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0983          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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