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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{4}'

ChemSpider 2D Image | 2-[(7-Methoxy-4-methyl-2-quinolinyl)oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide | C20H17F3N2O4

2-[(7-Methoxy-4-methyl-2-quinolinyl)oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID1859860

More details:






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

2-[(7-Methoxy-4-methyl-2-chinolinyl)oxy]-N-[4-(trifluormethoxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[(7-Méthoxy-4-méthyl-2-quinoléinyl)oxy]-N-[4-(trifluorométhoxy)phényl]acétamide [French] [ACD/IUPAC Name]
2-[(7-Methoxy-4-methyl-2-quinolinyl)oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide [ACD/IUPAC Name]
Acetamide, 2-[(7-methoxy-4-methyl-2-quinolinyl)oxy]-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 558.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.06
ACD/KOC (pH 5.5): 3188.35
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 555.34
ACD/KOC (pH 7.4): 3207.31
Polar Surface Area: 70 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 298.9±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-009 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):  0.1215
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -12.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4848  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3865
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.4526 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+005
      Log Koc:  5.050 

 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 = 3.233 (BCF = 1710)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+011  hours   (7.34E+009 days)
    Half-Life from Model Lake : 1.922E+012  hours   (8.007E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       2.51e-006       1.2          1000       
   Water     2.71            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  16.8            3.89e+004    0          
     Persistence Time: 9.77e+003 hr




                    

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