etoxazole C21H23F2NO2 structure

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C21H23F2NO2 structure
Molecular Formula C21H23F2NO2
Average mass 359.410 Da
Density 1.2±0.1 g/cm3
Boiling Point 449.1±45.0 °C at 760 mmHg
Flash Point 225.4±28.7 °C
Molar Refractivity 97.0±0.5 cm3
Polarizability 38.5±0.5 10-24cm3
Surface Tension 33.0±7.0 dyne/cm
Molar Volume 310.4±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      101.5 °C Jean-Claude Bradley Open Melting Point Dataset 24802
  • Miscellaneous
    • Appearance:

      White to off-white powder Chemodex E0064
    • Safety:

      IRRITANT Matrix Scientific 097264
  • Gas Chromatography
    • Retention Index (Kovats):

      2472 (estimated with error: 89) NIST Spectra mainlib_366455

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 225.4±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8006.47
ACD/KOC (pH 5.5): 21658.65
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8009.20
ACD/KOC (pH 7.4): 21666.02
Polar Surface Area: 31 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 310.4±7.0 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) = 7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 408.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 160.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.23E-007 (Modified Grain method)
 MP (exp database): 101.5 deg C
 VP (exp database): 1.64E-08 mm Hg at 25 deg C
 Subcooled liquid VP: 9.36E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.003808
 log Kow used: 7.21 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0754 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0099482 mg/L
 Wat Sol (Exper. database match) = 0.08
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.51E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.03E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.146E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.21 (KowWin est)
 Log Kaw used: -5.376 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 12.586
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -1.0956
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3208 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.2798 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0508
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2719
 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): 1.25E-005 Pa (9.36E-008 mm Hg)
 Log Koa (Koawin est ): 12.586
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.24 
 Octanol/air (Koa) model: 0.946 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.897 
 Mackay model : 0.951 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 76.1873 E-12 cm3/molecule-sec
 Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.685 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.821E+005
 Log Koc: 5.260 

 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 = 4.527 (BCF = 3.366e+004)
 log Kow used: 7.21 (estimated)

 Volatilization from Water:
 Henry LC: 1.03E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.078E+004 hours (449.1 days)
 Half-Life from Model Lake : 1.177E+005 hours (4906 days)

 Removal In Wastewater Treatment:
 Total removal: 93.92 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.14 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 0.0126 3.37 1000 
 Water 0.787 4.32e+003 1000 
 Soil 41.6 8.64e+003 1000 
 Sediment 57.6 3.89e+004 0 
 Persistence Time: 1.09e+004 hr


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