cyflumetofen C24H24F3NO4 structure

C24H24F3NO4 structure
Molecular Formula C24H24F3NO4
Average mass 447.447 Da
Density 1.2±0.1 g/cm3
Boiling Point 533.8±50.0 °C at 760 mmHg
Flash Point 276.6±30.1 °C
Molar Refractivity 110.3±0.3 cm3
Polarizability 43.7±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 368.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.511
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13195.60
ACD/KOC (pH 5.5): 30973.59
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13195.60
ACD/KOC (pH 7.4): 30973.59
Polar Surface Area: 76 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 368.5±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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 485.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.51E-010 (Modified Grain method)
Subcooled liquid VP: 6.2E-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): 0.08282
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.46865 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.73E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.339E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -10.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2131
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2998 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7527 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2691
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3394
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): 8.27E-006 Pa (6.2E-008 mm Hg)
Log Koa (Koawin est ): 15.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.363 
Octanol/air (Koa) model: 1.08E+003 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.929 
Mackay model : 0.967 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5998 E-12 cm3/molecule-sec
Half-Life = 0.686 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.228 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9944
Log Koc: 3.998 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.838E-004 L/mol-sec
Kb Half-Life at pH 8: 37.618 years 
Kb Half-Life at pH 7: 376.177 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.072 (BCF = 118.1)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 2.73E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.537E+009 hours (1.89E+008 days)
Half-Life from Model Lake : 4.949E+010 hours (2.062E+009 days)
Removal In Wastewater Treatment:
Total removal: 65.52 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.93 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 8.6e-006 16.5 1000 
Water 3.36 4.32e+003 1000 
Soil 88.6 8.64e+003 1000 
Sediment 8.04 3.89e+004 0 
Persistence Time: 8.84e+003 hr

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