ChemSpider 2D Image | 2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 2-methyl-3-furoate | C15H11ClF3NO4

2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 2-methyl-3-furoate

  • Molecular FormulaC15H11ClF3NO4
  • Average mass361.700 Da
  • Monoisotopic mass361.032867 Da
  • ChemSpider ID5977057

More details:

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

2-{[2-Chlor-6-(trifluormethyl)phenyl]amino}-2-oxoethyl-2-methyl-3-furoat [German] [ACD/IUPAC Name]
2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 2-methyl-3-furoate [ACD/IUPAC Name]
2-Méthyl-3-furoate de 2-{[2-chloro-6-(trifluorométhyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
3-Furancarboxylic acid, 2-methyl-, 2-[[2-chloro-6-(trifluoromethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC05397482 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 471.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.48
ACD/KOC (pH 5.5): 1829.56
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.39
ACD/KOC (pH 7.4): 1828.90
Polar Surface Area: 69 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 249.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  14.54
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.565E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.0784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7851
 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):  0.000107 Pa (8.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0347 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4788
      Log Koc:  3.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.791E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.745  days   
  Kb Half-Life at pH 7:     167.449  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.607 (BCF = 40.45)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.627E+006  hours   (3.178E+005 days)
    Half-Life from Model Lake :  8.32E+007  hours   (3.467E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000724        14.2         1000       
   Water     6.86            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.47e+003 hr

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