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Search term: MF = 'C_{16}H_{15}FO_{4}'
ChemSpider 2D Image | 3-Ethoxy-4-[(4-fluorobenzyl)oxy]benzoic acid | C16H15FO4

3-Ethoxy-4-[(4-fluorobenzyl)oxy]benzoic acid

  • Molecular FormulaC16H15FO4
  • Average mass290.286 Da
  • Monoisotopic mass290.095428 Da
  • ChemSpider ID837611

More details:

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

3-Ethoxy-4-[(4-fluorbenzyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
3-Ethoxy-4-[(4-fluorobenzyl)oxy]benzoic acid [ACD/IUPAC Name]
3-ethoxy-4-[(4-fluorophenyl)methoxy]benzoic acid
861452-90-6 [RN]
Acide 3-éthoxy-4-[(4-fluorobenzyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-ethoxy-4-[(4-fluorophenyl)methoxy]- [ACD/Index Name]
3-Ethoxy-4-(4-fluoro-benzyloxy)-benzoic acid
3-ethoxy-4-[(4-fluorobenzyl)oxy]benzoicacid
VS-12745

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

MFCD04547449 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 214.9±25.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 30.44
    ACD/KOC (pH 5.5): 182.02
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.49
    Polar Surface Area: 56 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 231.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 4.93E-006 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):  6.294
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72699 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-011  atm-m3/mole
   Group Method:   1.47E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2400
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1223  (months      )
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6850
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7288
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2539 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  900.6
      Log Koc:  2.955 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.786E+005  hours   (2.827E+004 days)
    Half-Life from Model Lake : 7.403E+006  hours   (3.085E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00802         11.5         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.15            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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