trifloxystrobin C20H19F3N2O4 structure

C20H19F3N2O4 structure
Molecular Formula C20H19F3N2O4
Average mass 408.371 Da
Density 1.2±0.1 g/cm3
Boiling Point 470.3±55.0 °C at 760 mmHg
Flash Point 238.3±31.5 °C
Molar Refractivity 100.3±0.5 cm3
Polarizability 39.8±0.5 10-24cm3
Surface Tension 34.6±7.0 dyne/cm
Molar Volume 335.0±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.3±31.5 °C
Index of Refraction: 1.511
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2879.25
ACD/KOC (pH 5.5): 10417.10
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2879.25
ACD/KOC (pH 7.4): 10417.10
Polar Surface Area: 69 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 335.0±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) = 6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 432.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 158.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.62E-008 (Modified Grain method)
 Subcooled liquid VP: 1.31E-006 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): 0.006087
 log Kow used: 6.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00016327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.62 (KowWin est)
 Log Kaw used: -5.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.979
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2069
 Biowin2 (Non-Linear Model) : 0.0124
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9240 (months )
 Biowin4 (Primary Survey Model) : 3.2131 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0956
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0016
 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): 0.000175 Pa (1.31E-006 mm Hg)
 Log Koa (Koawin est ): 11.979
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0172 
 Octanol/air (Koa) model: 0.234 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.383 
 Mackay model : 0.579 
 Octanol/air (Koa) model: 0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.0400 E-12 cm3/molecule-sec
 Half-Life = 1.519 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.232 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.345E+006
 Log Koc: 6.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec
 Kb Half-Life at pH 8: 77.391 years 
 Kb Half-Life at pH 7: 773.912 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 4.394 (BCF = 2.477e+004)
 log Kow used: 6.62 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.106E+004 hours (460.8 days)
 Half-Life from Model Lake : 1.208E+005 hours (5034 days)

 Removal In Wastewater Treatment:
 Total removal: 93.58 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.80 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 0.116 36.5 1000 
 Water 1.64 1.44e+003 1000 
 Soil 38.5 2.88e+003 1000 
 Sediment 59.7 1.3e+004 0 
 Persistence Time: 5.14e+003 hr




 

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