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Search term: MF = 'C_{18}H_{16}F_{3}N_{3}O_{5}'
ChemSpider 2D Image | 2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate | C18H16F3N3O5

2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate

  • Molecular FormulaC18H16F3N3O5
  • Average mass411.332 Da
  • Monoisotopic mass411.104218 Da
  • ChemSpider ID1852125

More details:

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

2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate [ACD/IUPAC Name]
2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl-2-{[3-(trifluormethyl)phenyl]amino}nicotinat [German] [ACD/IUPAC Name]
2-{[3-(Trifluorométhyl)phényl]amino}nicotinate de 2-[(2-méthoxy-2-oxoéthyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl ester [ACD/Index Name]
METHYL 2-[2-(2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIDINE-3-CARBONYLOXY)ACETAMIDO]ACETATE

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

ZINC03364046 [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: 547.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.8±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.49
ACD/KOC (pH 5.5): 1985.92
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.09
ACD/KOC (pH 7.4): 1990.10
Polar Surface Area: 107 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 295.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  1.955
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -15.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2015
   Biowin2 (Non-Linear Model)     :   0.2321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2796
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 19.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  3.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6934 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3790
      Log Koc:  3.579 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.505  days   
  Kb Half-Life at pH 7:     255.048  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.117 (BCF = 131)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+014  hours   (5.733E+012 days)
    Half-Life from Model Lake : 1.501E+015  hours   (6.254E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       8.18e-010       7.62         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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