N-Cyclohexyl-3,4,5-trimethoxybenzamide
COc1cc(cc(c1OC)OC)C(=O)NC2CCCCC2
InChI=1S/C16H23NO4/c1-19-13-9-11(10-14(20-2)15(13)21-3)16(18)17-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,17,18)
BPWZQWPIHMSFMM-UHFFFAOYSA-N
CSID:730406, http://www.chemspider.com/Chemical-Structure.730406.html (accessed 12:36, Apr 19, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.08 (Adapted Stein & Brown method) Melting Pt (deg C): 184.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-008 (Modified Grain method) Subcooled liquid VP: 8.65E-007 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): 37.92 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.914E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -10.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2138 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3223 (weeks-months) Biowin4 (Primary Survey Model) : 3.8613 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6804 Biowin6 (MITI Non-Linear Model): 0.5652 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1879 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): 0.000115 Pa (8.65E-007 mm Hg) Log Koa (Koawin est ): 13.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 3.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.484 Mackay model : 0.675 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5565 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 540.9 Log Koc: 2.733 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 = 1.598 (BCF = 39.64) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.48E+008 hours (2.283E+007 days) Half-Life from Model Lake : 5.978E+009 hours (2.491E+008 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 3.19e-005 2.26 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.281 8.1e+003 0 Persistence Time: 1.78e+003 hr
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