Try beta.chemspider
N-(4-Fluoro-2-methylphenyl)acetamide
Cc1cc(ccc1NC(=O)C)F
InChI=1S/C9H10FNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
RJKWSTDTEPBWBJ-UHFFFAOYSA-N
CSID:2019255, http://www.chemspider.com/Chemical-Structure.2019255.html (accessed 05:07, Apr 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.78 (Adapted Stein & Brown method) Melting Pt (deg C): 97.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000207 (Modified Grain method) Subcooled liquid VP: 0.00104 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): 5076 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7310 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2385.3 mg/L Wat Sol (Exper. database match) = 7310.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.971E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -6.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1228 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2937 (weeks-months) Biowin4 (Primary Survey Model) : 3.7569 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4253 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4694 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): 0.139 Pa (0.00104 mm Hg) Log Koa (Koawin est ): 7.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-005 Octanol/air (Koa) model: 1.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000781 Mackay model : 0.00173 Octanol/air (Koa) model: 0.00115 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3756 E-12 cm3/molecule-sec Half-Life = 1.990 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102 Log Koc: 2.009 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 = 0.289 (BCF = 1.944) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 7.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.522E+004 hours (3968 days) Half-Life from Model Lake : 1.039E+006 hours (4.329E+004 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0942 47.8 1000 Water 37.2 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.08e+003 hr
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