ChemSpider 2D Image | 2-[2-({5-Bromo-2-[(4-methylbenzyl)oxy]benzyl}amino)ethoxy]ethanol | C19H24BrNO3

2-[2-({5-Bromo-2-[(4-methylbenzyl)oxy]benzyl}amino)ethoxy]ethanol

  • Molecular FormulaC19H24BrNO3
  • Average mass394.303 Da
  • Monoisotopic mass393.093964 Da
  • ChemSpider ID11869786

More details:






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

2-[2-({5-Brom-2-[(4-methylbenzyl)oxy]benzyl}amino)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-({5-Bromo-2-[(4-methylbenzyl)oxy]benzyl}amino)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-({5-Bromo-2-[(4-méthylbenzyl)oxy]benzyl}amino)éthoxy]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]amino]ethoxy]- [ACD/Index Name]
2-{2-[({5-BROMO-2-[(4-METHYLPHENYL)METHOXY]PHENYL}METHYL)AMINO]ETHOXY}ETHAN-1-OL
2-{2-[({5-BROMO-2-[(4-METHYLPHENYL)METHOXY]PHENYL}METHYL)AMINO]ETHOXY}ETHANOL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 513.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.2±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 13.16
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 119.03
ACD/KOC (pH 7.4): 671.75
Polar Surface Area: 51 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 301.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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):  33.81
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.161E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6013
   Biowin2 (Non-Linear Model)     :   0.0663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.2969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2822
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1164
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  9.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8083 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1452
      Log Koc:  3.162 

 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 = 1.355 (BCF = 22.65)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.458E+011  hours   (2.274E+010 days)
    Half-Life from Model Lake : 5.954E+012  hours   (2.481E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       8.88e-006       1.84         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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