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Search term: MF = 'C_{16}H_{12}FNO_{4}'
ChemSpider 2D Image | 2-[(2-Fluorophenyl)amino]-2-oxoethyl 4-formylbenzoate | C16H12FNO4

2-[(2-Fluorophenyl)amino]-2-oxoethyl 4-formylbenzoate

  • Molecular FormulaC16H12FNO4
  • Average mass301.269 Da
  • Monoisotopic mass301.075043 Da
  • ChemSpider ID1867964

More details:

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

2-[(2-Fluorophenyl)amino]-2-oxoethyl 4-formylbenzoate [ACD/IUPAC Name]
2-[(2-Fluorphenyl)amino]-2-oxoethyl-4-formylbenzoat [German] [ACD/IUPAC Name]
4-Formylbenzoate de 2-[(2-fluorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-formyl-, 2-[(2-fluorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[(2-FLUOROPHENYL)CARBAMOYL]METHYL 4-FORMYLBENZOATE
[2-(2-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
1004160-48-8 [RN]
2-((2-fluorophenyl)amino)-2-oxoethyl 4-formylbenzoate
4-Formyl-benzoic acid (2-fluoro-phenylcarbamoyl)-methyl ester

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

ZINC03387009 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 553.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.5±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 78.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.85
    ACD/KOC (pH 5.5): 512.58
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.85
    ACD/KOC (pH 7.4): 512.53
    Polar Surface Area: 72 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 220.7±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.94E-007 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):  261
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  748.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4631
   Biowin2 (Non-Linear Model)     :   0.8957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2348  (months      )
   Biowin4 (Primary Survey Model) :   4.0576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8301
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1748
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  8.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5095 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.8
      Log Koc:  2.161 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.791E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.296  days   
  Kb Half-Life at pH 7:     102.963  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.801 (BCF = 6.327)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+010  hours   (7.069E+008 days)
    Half-Life from Model Lake : 1.851E+011  hours   (7.712E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       3.09e-006       11.4         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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