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Search term: MF = 'C_{13}H_{12}FNO_{3}S'
ChemSpider 2D Image | Ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate | C13H12FNO3S

Ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate

  • Molecular FormulaC13H12FNO3S
  • Average mass281.303 Da
  • Monoisotopic mass281.052185 Da
  • ChemSpider ID723937

More details:

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

2-[(4-Fluorophényl)amino]-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(4-fluorophenyl)amino]-4,5-dihydro-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-fluorphenyl)amino]-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(4-Fluoro-phenylamino)-4-oxo-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
297160-66-8 [RN]
ethyl 2-((4-fluorophenyl)amino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
ethyl 2-(4-fluoroanilino)-4-oxo-4,5-dihydro-3-thiophenecarboxylate
ethyl 2-(4-fluoroanilino)-4-oxothiophene-3-carboxylate
ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017643 [DBID]
BAS 02508937 [DBID]
BIM-0047870.P001 [DBID]
CBMicro_047987 [DBID]
EU-0074152 [DBID]
ZINC00350501 [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: 400.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.9±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.26
    ACD/KOC (pH 5.5): 370.86
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.26
    ACD/KOC (pH 7.4): 370.86
    Polar Surface Area: 81 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 197.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-005 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):  278.2
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3027.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -8.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2491
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1534  (months      )
   Biowin4 (Primary Survey Model) :   3.5537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2171
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0472 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.7
      Log Koc:  2.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.881 (BCF = 7.595)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+007  hours   (1.025E+006 days)
    Half-Life from Model Lake : 2.685E+008  hours   (1.119E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000294        5.88         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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