2-Fluoro-4-nitrophenol
c1cc(c(cc1[N+](=O)[O-])F)O
InChI=1S/C6H4FNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
ORPHLVJBJOCHBR-UHFFFAOYSA-N
CSID:9442, http://www.chemspider.com/Chemical-Structure.9442.html (accessed 21:11, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.58 (Adapted Stein & Brown method) Melting Pt (deg C): 72.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000812 (Modified Grain method) MP (exp database): 121 deg C Subcooled liquid VP: 0.00729 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): 4244 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-009 atm-m3/mole Group Method: 1.54E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.955E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -6.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3265 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3318 (weeks-months) Biowin4 (Primary Survey Model) : 3.5658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1634 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4165 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): 0.972 Pa (0.00729 mm Hg) Log Koa (Koawin est ): 9.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E-006 Octanol/air (Koa) model: 0.0003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000111 Mackay model : 0.000247 Octanol/air (Koa) model: 0.0234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5459 E-12 cm3/molecule-sec Half-Life = 6.919 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 83.026 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 511 Log Koc: 2.708 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 = 0.924 (BCF = 8.387) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.54E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.765E+004 hours (1986 days) Half-Life from Model Lake : 5.2E+005 hours (2.166E+004 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.136 166 1000 Water 21.5 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0952 8.1e+003 0 Persistence Time: 1.43e+003 hr
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