ChemSpider 2D Image | 2-{[4-(Benzyloxy)-3-bromo-5-methoxybenzyl]amino}ethanol | C17H20BrNO3

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

  • Molecular FormulaC17H20BrNO3
  • Average mass366.250 Da
  • Monoisotopic mass365.062653 Da
  • ChemSpider ID1673447

More details:

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

2-{[4-(Benzyloxy)-3-brom-5-methoxybenzyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[4-(Benzyloxy)-3-bromo-5-methoxybenzyl]amino}ethanol [ACD/IUPAC Name]
2-{[4-(Benzyloxy)-3-bromo-5-méthoxybenzyl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[[3-bromo-5-methoxy-4-(phenylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethan-1-ol
2-({[4-(BENZYLOXY)-3-BROMO-5-METHOXYPHENYL]METHYL}AMINO)ETHANOL
2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol
797012-72-7 [RN]
AC1M3FBP
AGN-PC-0KDTAR
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 253.7±27.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 9.07
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 65.33
    ACD/KOC (pH 7.4): 459.95
    Polar Surface Area: 51 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 270.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  202.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.687E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -12.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1673
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4196
   Biowin6 (MITI Non-Linear Model):   0.1531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0101
 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):  8.93E-007 Pa (6.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9996 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1908
      Log Koc:  3.281 

 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 = 0.809 (BCF = 6.446)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+011  hours   (6.361E+009 days)
    Half-Life from Model Lake : 1.665E+012  hours   (6.939E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       9.45e-006       2.02         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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