ChemSpider 2D Image | Ethyl 2-[(3-chloro-4-fluorophenyl)amino]-3,3,3-trifluoro-N-2-furoylalaninate | C16H13ClF4N2O4

Ethyl 2-[(3-chloro-4-fluorophenyl)amino]-3,3,3-trifluoro-N-2-furoylalaninate

  • Molecular FormulaC16H13ClF4N2O4
  • Average mass408.732 Da
  • Monoisotopic mass408.049988 Da
  • ChemSpider ID2081245

More details:

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

alanine, 2-[(3-chloro-4-fluorophenyl)amino]-3,3,3-trifluoro-N-(2-furanylcarbonyl)-, ethyl ester
Alanine, N-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-[(2-furanylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-furylcarbonyl)amino]propanoate
Ethyl 2-[(3-chloro-4-fluorophenyl)amino]-3,3,3-trifluoro-N-2-furoylalaninate
Ethyl N-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-(2-furoylamino)alaninate [ACD/IUPAC Name]
Ethyl-N-(3-chlor-4-fluorphenyl)-3,3,3-trifluor-2-(2-furoylamino)alaninat [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-3,3,3-trifluoro-2-(2-furoylamino)alaninate d'éthyle [French] [ACD/IUPAC Name]
2-(3-Chloro-4-fluoro-phenylamino)-3,3,3-trifluoro-2-[(furan-2-carbonyl)-amino]-propionic acid ethyl ester
ethyl 2-[(3-chloro-4-fluorophenyl)amino]-3,3,3-trifluoro-2-(2-furylcarbonylamino)propanoate
ethyl 2-[(3-chloro-4-fluorophenyl)amino]-3,3,3-trifluoro-N-(furan-2-ylcarbonyl)alaninate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1707.54
ACD/KOC (pH 5.5): 7166.78
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1702.20
ACD/KOC (pH 7.4): 7144.37
Polar Surface Area: 81 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 278.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-009  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  2.806
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9083  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2004
 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):  3.6E-005 Pa (2.7E-007 mm Hg)
  Log Koa (Koawin est  ): 12.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7100 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6172
      Log Koc:  3.790 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.990 (BCF = 97.77)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+007  hours   (9.944E+005 days)
    Half-Life from Model Lake : 2.603E+008  hours   (1.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000464        5.27         1000       
   Water     4.85            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.514           3.89e+004    0          
     Persistence Time: 7.51e+003 hr

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