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N-Allyl-2-fluoroaniline
Fc1ccccc1NC/C=C
InChI=1S/C9H10FN/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6,11H,1,7H2
UWYIXKXHPQWTPE-UHFFFAOYSA-N
CSID:9632622, http://www.chemspider.com/Chemical-Structure.9632622.html (accessed 19:32, Jun 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.09 (Adapted Stein & Brown method) Melting Pt (deg C): 6.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.325 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 393.7 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1103.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -3.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3682 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3232 (weeks-months) Biowin4 (Primary Survey Model) : 3.5347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2229 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0180 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): 39.7 Pa (0.298 mm Hg) Log Koa (Koawin est ): 6.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-008 Octanol/air (Koa) model: 4.39E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.73E-006 Mackay model : 6.04E-006 Octanol/air (Koa) model: 3.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3848 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.6 Log Koc: 2.563 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 = 1.356 (BCF = 22.67) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 6.41E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 113.6 hours (4.732 days) Half-Life from Model Lake : 1342 hours (55.92 days) Removal In Wastewater Treatment: Total removal: 4.03 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.57 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.216 4.24 1000 Water 21.4 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.243 8.1e+003 0 Persistence Time: 947 hr
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