ChemSpider 2D Image | 2-{2-[(4-Bromobenzyl)amino]ethoxy}ethanol | C11H16BrNO2

2-{2-[(4-Bromobenzyl)amino]ethoxy}ethanol

  • Molecular FormulaC11H16BrNO2
  • Average mass274.154 Da
  • Monoisotopic mass273.036438 Da
  • ChemSpider ID11869115

More details:






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

2-{2-[(4-Brombenzyl)amino]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[(4-Bromobenzyl)amino]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[(4-Bromobenzyl)amino]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[(4-bromophenyl)methyl]amino]ethoxy]- [ACD/Index Name]
2-(2-{[(4-bromophenyl)methyl]amino}ethoxy)ethan-1-ol
2-(2-{[(4-BROMOPHENYL)METHYL]AMINO}ETHOXY)ETHANOL
2-[2-(4-Bromo-benzylamino)-ethoxy]-ethanol
2-[2-[(4-bromophenyl)methylamino]ethoxy]ethanol
2-{2-[(4-Bromobenzyl)amino]ethoxy}
861410-65-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 376.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.4±23.7 °C
Index of Refraction: 1.554
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 37.25
Polar Surface Area: 41 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 200.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  1.741e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5439e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4340
   Biowin6 (MITI Non-Linear Model):   0.2314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6038
 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):  0.000593 Pa (4.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7598 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.67
      Log Koc:  1.487 

 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 = -0.444 (BCF = 0.3601)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+009  hours   (9.998E+007 days)
    Half-Life from Model Lake : 2.618E+010  hours   (1.091E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.06e-006       2.11         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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