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Search term: MF = 'C_{11}H_{9}FO_{2}'
ChemSpider 2D Image | Ethyl 3-(4-fluorophenyl)-2-propynoate | C11H9FO2

Ethyl 3-(4-fluorophenyl)-2-propynoate

  • Molecular FormulaC11H9FO2
  • Average mass192.186 Da
  • Monoisotopic mass192.058655 Da
  • ChemSpider ID13265538

More details:

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

(4-Fluoro-phenyl)-propynoic acid ethyl ester
1736-31-8 [RN]
2-Propynoic acid, 3-(4-fluorophenyl)-, ethyl ester [ACD/Index Name]
3-(4-Fluorophényl)-2-propynoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(4-fluorophenyl)-2-propynoate [ACD/IUPAC Name]
Ethyl-3-(4-fluorphenyl)propiolat [German] [ACD/IUPAC Name]
[1736-31-8] [RN]
3-(4-fluorophenyl)-2-propynoic acid ethyl ester
ethyl 3-(4-fluorophenyl)prop-2-ynoate
ETHYL 3-(4-FLUOROPHENYL)PROPIOLATE
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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: 261.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 108.5±17.5 °C
    Index of Refraction: 1.521
    Molar Refractivity: 49.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.80
    ACD/KOC (pH 5.5): 1361.81
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.80
    ACD/KOC (pH 7.4): 1361.81
    Polar Surface Area: 26 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 40.9±5.0 dyne/cm
    Molar Volume: 163.7±5.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00711  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  319.5
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.628E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -3.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0202
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8129  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5842
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 6.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  5.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  4.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3894 E-12 cm3/molecule-sec
      Half-Life =     0.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.360 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.8
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.004E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.989  days   
  Kb Half-Life at pH 7:      79.888  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.262 (BCF = 18.28)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      220.2  hours   (9.175 days)
    Half-Life from Model Lake :       2518  hours   (104.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.82            20.2         1000       
   Water     22.5            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.202           8.1e+003     0          
     Persistence Time: 946 hr

    Click to predict properties on the Chemicalize site


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