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

2-[(3,4-Dimethoxybenzyl)amino]-1-(4-fluorophenyl)-1-phenylethanol

  • Molecular FormulaC23H24FNO3
  • Average mass381.440 Da
  • Monoisotopic mass381.174011 Da
  • ChemSpider ID3070398

More details:

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

2-[(3,4-Dimethoxybenzyl)amino]-1-(4-fluorophenyl)-1-phenylethanol [ACD/IUPAC Name]
2-[(3,4-Diméthoxybenzyl)amino]-1-(4-fluorophényl)-1-phényléthanol [French] [ACD/IUPAC Name]
2-[(3,4-Dimethoxybenzyl)amino]-1-(4-fluorphenyl)-1-phenylethanol [German] [ACD/IUPAC Name]
Benzenemethanol, α-[[[(3,4-dimethoxyphenyl)methyl]amino]methyl]-4-fluoro-α-phenyl- [ACD/Index Name]
2-[(3,4-dimethoxybenzyl)amino]-1-(4-fluorophenyl)-1-phenyl-1-ethanol
2-{[(3,4-dimethoxyphenyl)methyl]amino}-1-(4-fluorophenyl)-1-phenylethan-1-ol
338771-55-4 [RN]
MFCD00231483 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 273.3±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 8.60
    ACD/KOC (pH 5.5): 44.23
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 361.44
    ACD/KOC (pH 7.4): 1859.76
    Polar Surface Area: 51 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 321.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  27.48
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3892 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]:  2.027E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1178
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1792
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0323
 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):  1.11E-007 Pa (8.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  1.78E+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 = 159.9399 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.042E+004
      Log Koc:  4.781 

 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 = 2.158 (BCF = 143.8)
       log Kow used: 3.71 (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:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       4.27e-006       1.61         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

    Click to predict properties on the Chemicalize site


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