ChemSpider 2D Image | Methyl 4-(isonicotinoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-3-furancarboxylate | C14H11F3N2O5

Methyl 4-(isonicotinoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-3-furancarboxylate

  • Molecular FormulaC14H11F3N2O5
  • Average mass344.243 Da
  • Monoisotopic mass344.062012 Da
  • ChemSpider ID4927581

More details:






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

3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-oxo-4-[(4-pyridinylcarbonyl)amino]-4-(trifluoromethyl)-, methyl ester [ACD/Index Name]
4-(Isonicotinoylamino)-2-méthyl-5-oxo-4-(trifluorométhyl)-4,5-dihydro-3-furanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(isonicotinoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-3-furancarboxylate [ACD/IUPAC Name]
Methyl-4-(isonicotinoylamino)-2-methyl-5-oxo-4-(trifluormethyl)-4,5-dihydro-3-furancarboxylat [German] [ACD/IUPAC Name]
Furan-3-carboxylic acid, 2-methyl-5-oxo-4-[(pyridine-4-carbonyl)amino]-4-trifluoromethyl-4,5-dihydro-, methyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 561.8±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: 293.6±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 5.97
ACD/KOC (pH 5.5): 118.27
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.81
Polar Surface Area: 95 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 231.8±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  719
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.883E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -11.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2832
   Biowin2 (Non-Linear Model)     :   0.4849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3779
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1909 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.275 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.9
      Log Koc:  2.608 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+010  hours   (1.761E+009 days)
    Half-Life from Model Lake : 4.611E+011  hours   (1.921E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.86e-006       5.15         1000       
   Water     53.6            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr




                    

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