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Search term: MF = 'C_{26}H_{24}FNO_{2}'
ChemSpider 2D Image | 2-[({2-[(2-Fluorobenzyl)oxy]-1-naphthyl}methyl)amino]-1-phenylethanol | C26H24FNO2

2-[({2-[(2-Fluorobenzyl)oxy]-1-naphthyl}methyl)amino]-1-phenylethanol

  • Molecular FormulaC26H24FNO2
  • Average mass401.473 Da
  • Monoisotopic mass401.179108 Da
  • ChemSpider ID3908371

More details:

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

2-[({2-[(2-Fluorbenzyl)oxy]-1-naphthyl}methyl)amino]-1-phenylethanol [German] [ACD/IUPAC Name]
2-[({2-[(2-Fluorobenzyl)oxy]-1-naphthyl}methyl)amino]-1-phenylethanol [ACD/IUPAC Name]
2-[({2-[(2-Fluorobenzyl)oxy]-1-naphtyl}méthyl)amino]-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[[2-[(2-fluorophenyl)methoxy]-1-naphthalenyl]methyl]amino]methyl]- [ACD/Index Name]
2-[({2-[(2-fluorobenzyl)oxy]naphthalen-1-yl}methyl)amino]-1-phenylethanol
2-[({2-[(2-FLUOROPHENYL)METHOXY]NAPHTHALEN-1-YL}METHYL)AMINO]-1-PHENYLETHAN-1-OL
2-[({2-[(2-FLUOROPHENYL)METHOXY]NAPHTHALEN-1-YL}METHYL)AMINO]-1-PHENYLETHANOL
2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-1-phenylethanol
2-{[2-(2-Fluoro-benzyloxy)-naphthalen-1-ylmethyl]-amino}-1-phenyl-ethanol
892576-84-0 [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: 575.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 302.1±26.8 °C
    Index of Refraction: 1.642
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 91.40
    ACD/KOC (pH 5.5): 240.43
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 3838.66
    ACD/KOC (pH 7.4): 10097.07
    Polar Surface Area: 41 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 329.6±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  1.25
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.968E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3190
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0533  (months      )
   Biowin4 (Primary Survey Model) :   3.5367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1553
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  2.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.2399 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+006
      Log Koc:  6.040 

 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 = 2.606 (BCF = 404.1)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.102E+011  hours   (1.709E+010 days)
    Half-Life from Model Lake : 4.475E+012  hours   (1.864E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.000926        1.17         1000       
   Water     5.68            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

    Click to predict properties on the Chemicalize site


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