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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{5}'
ChemSpider 2D Image | 2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl trifluoroacetate | C20H17F3N2O5

2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl trifluoroacetate

  • Molecular FormulaC20H17F3N2O5
  • Average mass422.355 Da
  • Monoisotopic mass422.108948 Da
  • ChemSpider ID2129157

More details:

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

2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl]ethyl-trifluoracetat [German] [ACD/IUPAC Name]
2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl trifluoroacetate [ACD/IUPAC Name]
Acetic acid, 2,2,2-trifluoro-, 2-[6-(4-morpholinyl)-1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl]ethyl ester [ACD/Index Name]
Trifluoroacétate de 2-[6-(4-morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl]éthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 586.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.7±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.74
ACD/KOC (pH 5.5): 250.25
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.75
ACD/KOC (pH 7.4): 250.36
Polar Surface Area: 76 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 290.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-013  (Modified Grain method)
    Subcooled liquid VP: 2.63E-010 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):  1.417
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6296  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2294
 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):  3.51E-008 Pa (2.63E-010 mm Hg)
  Log Koa (Koawin est  ): 15.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.6 
       Octanol/air (Koa) model:  279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0415 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  748.2
      Log Koc:  2.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.332E+004  L/mol-sec
  Kb Half-Life at pH 8:      52.035  seconds
  Kb Half-Life at pH 7:       8.673  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+011  hours   (8.44E+009 days)
    Half-Life from Model Lake :  2.21E+012  hours   (9.208E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000102        1.49         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.46e+003 hr

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