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Search term: MF = 'C_{23}H_{24}FNO_{3}'
ChemSpider 2D Image | 2-({4-[(2-Fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1-phenylethanol | C23H24FNO3

2-({4-[(2-Fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1-phenylethanol

  • Molecular FormulaC23H24FNO3
  • Average mass381.440 Da
  • Monoisotopic mass381.174011 Da
  • ChemSpider ID3907656

More details:

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

2-({4-[(2-Fluorbenzyl)oxy]-3-methoxybenzyl}amino)-1-phenylethanol [German] [ACD/IUPAC Name]
2-({4-[(2-Fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1-phenylethanol [ACD/IUPAC Name]
2-({4-[(2-Fluorobenzyl)oxy]-3-méthoxybenzyl}amino)-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]methyl]- [ACD/Index Name]
(1S)-2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
2-[({4-[(2-FLUOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINO]-1-PHENYLETHAN-1-OL
2-[({4-[(2-FLUOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINO]-1-PHENYLETHANOL
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
2-[4-(2-Fluoro-benzyloxy)-3-methoxy-benzylamino]-1-phenyl-ethanol
892570-00-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 529.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 274.0±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 3.88
    ACD/KOC (pH 5.5): 19.92
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 196.89
    ACD/KOC (pH 7.4): 1011.12
    Polar Surface Area: 51 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 319.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-012  (Modified Grain method)
    Subcooled liquid VP: 4.14E-010 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):  39.53
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7122 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 :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.628E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   3.6427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2069
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5400
 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):  5.52E-008 Pa (4.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.3 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2116 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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    :  6.879E+004
      Log Koc:  4.838 

 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 = 1.365 (BCF = 23.19)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.61E+011  hours   (2.754E+010 days)
    Half-Life from Model Lake : 7.211E+012  hours   (3.004E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.4e-005        1.7          1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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