ChemSpider 2D Image | 2-{[2-({2-[(4-Fluorobenzyl)oxy]benzyl}amino)ethyl]amino}ethanol | C18H23FN2O2

2-{[2-({2-[(4-Fluorobenzyl)oxy]benzyl}amino)ethyl]amino}ethanol

  • Molecular FormulaC18H23FN2O2
  • Average mass318.386 Da
  • Monoisotopic mass318.174347 Da
  • ChemSpider ID3907671

More details:

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

2-{[2-({2-[(4-Fluorbenzyl)oxy]benzyl}amino)ethyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[2-({2-[(4-Fluorobenzyl)oxy]benzyl}amino)ethyl]amino}ethanol [ACD/IUPAC Name]
2-{[2-({2-[(4-Fluorobenzyl)oxy]benzyl}amino)éthyl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[2-[[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]ethyl]amino]- [ACD/Index Name]
2-({2-[({2-[(4-FLUOROPHENYL)METHOXY]PHENYL}METHYL)AMINO]ETHYL}AMINO)ETHAN-1-OL
2-({2-[({2-[(4-FLUOROPHENYL)METHOXY]PHENYL}METHYL)AMINO]ETHYL}AMINO)ETHANOL
2-[2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
2-{2-[2-(4-Fluoro-benzyloxy)-benzylamino]-ethylamino}-ethanol
774552-45-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 248.0±27.3 °C
    Index of Refraction: 1.563
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.84
    Polar Surface Area: 54 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 275.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-008 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):  1777
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3843
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2394  (months      )
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3573
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8273
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  6.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7709 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9298
      Log Koc:  3.968 

 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 = 0.218 (BCF = 1.653)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.584E+012  hours   (3.994E+011 days)
    Half-Life from Model Lake : 1.046E+014  hours   (4.357E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       5.28e-008       1.25         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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