cyflufenamid C20H17F5N2O2 structure

C20H17F5N2O2 structure
Molecular Formula C20H17F5N2O2
Average mass 412.353 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 95.3±0.5 cm3
Polarizability 37.8±0.5 10-24cm3
Surface Tension 36.5±7.0 dyne/cm
Molar Volume 301.9±7.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 597.82
ACD/KOC (pH 5.5): 3381.05
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 591.11
ACD/KOC (pH 7.4): 3343.15
Polar Surface Area: 51 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 301.9±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) = 5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.79E-008 (Modified Grain method)
 Subcooled liquid VP: 8.18E-007 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): 0.04249
 log Kow used: 5.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.2123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.76E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.286E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.60 (KowWin est)
 Log Kaw used: -8.813 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.413
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -1.4064
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.9082 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.9417 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3246
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0899
 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): 0.000109 Pa (8.18E-007 mm Hg)
 Log Koa (Koawin est ): 14.413
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0275 
 Octanol/air (Koa) model: 63.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.498 
 Mackay model : 0.688 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2462 E-12 cm3/molecule-sec
 Half-Life = 1.712 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.549 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.485E+007
 Log Koc: 7.812 

 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 = 3.611 (BCF = 4080)
 log Kow used: 5.60 (estimated)

 Volatilization from Water:
 Henry LC: 3.76E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.162E+007 hours (1.318E+006 days)
 Half-Life from Model Lake : 3.449E+008 hours (1.437E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 89.42 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 88.67 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 0.000104 41.1 1000 
 Water 1.79 4.32e+003 1000 
 Soil 68.5 8.64e+003 1000 
 Sediment 29.7 3.89e+004 0 
 Persistence Time: 1.15e+004 hr




 

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