ChemSpider 2D Image | 2-{[4-(Benzyloxy)-3-bromo-5-ethoxybenzyl]amino}ethanol | C18H22BrNO3

2-{[4-(Benzyloxy)-3-bromo-5-ethoxybenzyl]amino}ethanol

  • Molecular FormulaC18H22BrNO3
  • Average mass380.276 Da
  • Monoisotopic mass379.078308 Da
  • ChemSpider ID1643348

More details:

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

2-{[4-(Benzyloxy)-3-brom-5-ethoxybenzyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[4-(Benzyloxy)-3-bromo-5-ethoxybenzyl]amino}ethanol [ACD/IUPAC Name]
2-{[4-(Benzyloxy)-3-bromo-5-éthoxybenzyl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[[3-bromo-5-ethoxy-4-(phenylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
2-({[4-(benzyloxy)-3-bromo-5-ethoxyphenyl]methyl}amino)ethan-1-ol
2-({[4-(BENZYLOXY)-3-BROMO-5-ETHOXYPHENYL]METHYL}AMINO)ETHANOL
2-(4-Benzyloxy-3-bromo-5-ethoxy-benzylamino)-ethanol
2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
774192-24-4 [RN]
AC1M2T5U
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 505.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 259.7±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 2.33
    ACD/KOC (pH 5.5): 13.83
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 118.02
    ACD/KOC (pH 7.4): 701.62
    Polar Surface Area: 51 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 286.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  63.29
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.483E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1606
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.1563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0361
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3434 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3519
      Log Koc:  3.546 

 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 = 1.187 (BCF = 15.4)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+011  hours   (4.884E+009 days)
    Half-Life from Model Lake : 1.279E+012  hours   (5.328E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.74e-005       1.94         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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