1-(5-Fluoro-2-methoxy-3-nitrophenyl)ethanone
CC(=O)c1cc(cc(c1OC)[N+](=O)[O-])F
InChI=1S/C9H8FNO4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-4H,1-2H3
CGXAFFIPBXAFCZ-UHFFFAOYSA-N
CSID:2039752, http://www.chemspider.com/Chemical-Structure.2039752.html (accessed 10:29, Mar 29, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.65 (Adapted Stein & Brown method) Melting Pt (deg C): 97.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000299 (Modified Grain method) Subcooled liquid VP: 0.00152 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): 466.7 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1792.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-009 atm-m3/mole Group Method: 2.08E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.797E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -6.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3302 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0710 (months ) Biowin4 (Primary Survey Model) : 3.5002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2380 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0581 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): 0.203 Pa (0.00152 mm Hg) Log Koa (Koawin est ): 8.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-005 Octanol/air (Koa) model: 0.000132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000534 Mackay model : 0.00118 Octanol/air (Koa) model: 0.0105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0094 E-12 cm3/molecule-sec Half-Life = 10.596 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.01 Log Koc: 1.806 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 = -0.175 (BCF = 0.6682) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 2.08E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4111 hours (171.3 days) Half-Life from Model Lake : 4.497E+004 hours (1874 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.12 254 1000 Water 31.5 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.098 1.3e+004 0 Persistence Time: 1.3e+003 hr
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