2-Chloro-N-(4-methoxybenzyl)acetamide
COc1ccc(cc1)CNC(=O)CCl
InChI=1S/C10H12ClNO2/c1-14-9-4-2-8(3-5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
JXYSFUCPCITQLI-UHFFFAOYSA-N
CSID:1795809, http://www.chemspider.com/Chemical-Structure.1795809.html (accessed 10:47, Dec 3, 2023)
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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.28 (Adapted Stein & Brown method) Melting Pt (deg C): 136.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method) Subcooled liquid VP: 3.88E-005 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): 1386 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1172.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.984E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -8.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8765 Biowin2 (Non-Linear Model) : 0.9553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4415 (weeks-months) Biowin4 (Primary Survey Model) : 3.7214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4264 Biowin6 (MITI Non-Linear Model): 0.2196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0111 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): 0.00517 Pa (3.88E-005 mm Hg) Log Koa (Koawin est ): 10.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00058 Octanol/air (Koa) model: 0.00681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0205 Mackay model : 0.0443 Octanol/air (Koa) model: 0.353 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6239 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434.6 Log Koc: 2.638 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 = 0.588 (BCF = 3.873) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 4.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+007 hours (8.634E+005 days) Half-Life from Model Lake : 2.261E+008 hours (9.419E+006 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000457 7.01 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight