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:
 Esters

 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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