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2-(3,4-Dimethoxyphenyl)-N-heptylacetamide
CCCCCCCNC(=O)Cc1ccc(c(c1)OC)OC
InChI=1S/C17H27NO3/c1-4-5-6-7-8-11-18-17(19)13-14-9-10-15(20-2)16(12-14)21-3/h9-10,12H,4-8,11,13H2,1-3H3,(H,18,19)
YDEAAJMCMWPBLB-UHFFFAOYSA-N
CSID:3497638, http://www.chemspider.com/Chemical-Structure.3497638.html (accessed 18:39, Apr 25, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.47 (Adapted Stein & Brown method) Melting Pt (deg C): 175.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-006 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): 11.23 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -8.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2449 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6038 (weeks-months) Biowin4 (Primary Survey Model) : 3.9846 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6230 Biowin6 (MITI Non-Linear Model): 0.6124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1843 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 12.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 0.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7592 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.952 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6740 Log Koc: 3.829 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 = 2.074 (BCF = 118.7) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 3.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.639E+007 hours (1.1E+006 days) Half-Life from Model Lake : 2.879E+008 hours (1.2E+007 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.000529 3.9 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.84e+003 hr
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