N-(3,4-Dimethoxybenzyl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]acetamide
CC(=O)N(CCC1(CCOC(C1)(C)C)c2ccccc2)Cc3ccc(c(c3)OC)OC
InChI=1S/C26H35NO4/c1-20(28)27(18-21-11-12-23(29-4)24(17-21)30-5)15-13-26(22-9-7-6-8-10-22)14-16-31-25(2,3)19-26/h6-12,17H,13-16,18-19H2,1-5H3
PEKCMKQLYHFDRC-UHFFFAOYSA-N
CSID:2383101, http://www.chemspider.com/Chemical-Structure.2383101.html (accessed 23:30, Mar 28, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.22 (Adapted Stein & Brown method) Melting Pt (deg C): 220.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-011 (Modified Grain method) Subcooled liquid VP: 1E-008 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): 0.1352 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.371E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -12.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4318 Biowin2 (Non-Linear Model) : 0.2843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6774 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5600 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 17.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 8.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.2322 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.377 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.473E+004 Log Koc: 4.873 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 = 3.083 (BCF = 1211) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 5.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.079E+011 hours (8.662E+009 days) Half-Life from Model Lake : 2.268E+012 hours (9.449E+010 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 1.11e-006 2.75 1000 Water 3.05 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 12.1 3.89e+004 0 Persistence Time: 9.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight