LGD-2226 C14H9F9N2O structure

C14H9F9N2O structure
Molecular Formula C14H9F9N2O
Average mass 392.220 Da
Density 1.5±0.1 g/cm3
Boiling Point 364.4±42.0 °C at 760 mmHg
Flash Point 174.2±27.9 °C
Molar Refractivity 70.8±0.3 cm3
Polarizability 28.1±0.5 10-24cm3
Surface Tension 30.9±3.0 dyne/cm
Molar Volume 256.9±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 364.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.2±27.9 °C
Index of Refraction: 1.463
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.37
ACD/KOC (pH 5.5): 2821.87
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.87
ACD/KOC (pH 7.4): 2812.75
Polar Surface Area: 32 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 256.9±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) = 4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 377.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47E-006 (Modified Grain method)
 Subcooled liquid VP: 2.97E-005 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): 0.7661
 log Kow used: 4.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.022204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.42E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.903E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.27 (KowWin est)
 Log Kaw used: -6.236 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.506
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.9956
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.4845 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.3761 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1269
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1145
 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): 0.00396 Pa (2.97E-005 mm Hg)
 Log Koa (Koawin est ): 10.506
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000758 
 Octanol/air (Koa) model: 0.00787 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0266 
 Mackay model : 0.0571 
 Octanol/air (Koa) model: 0.386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 224.3488 E-12 cm3/molecule-sec
 Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.572 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.645E+004
 Log Koc: 4.984 

 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 = 2.591 (BCF = 389.8)
 log Kow used: 4.27 (estimated)

 Volatilization from Water:
 Henry LC: 1.42E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.166E+004 hours (3402 days)
 Half-Life from Model Lake : 8.91E+005 hours (3.712E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 43.65 percent
 Total biodegradation: 0.43 percent
 Total sludge adsorption: 43.22 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 0.0074 1.05 1000 
 Water 5.42 4.32e+003 1000 
 Soil 89.9 8.64e+003 1000 
 Sediment 4.68 3.89e+004 0 
 Persistence Time: 5.37e+003 hr




 

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