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N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(4-methoxybenzyl)acetamide
CC(C)C(CCN(Cc1ccc(cc1)OC)C(=O)C)C2CCOC(C2)(C)C
InChI=1S/C23H37NO3/c1-17(2)22(20-12-14-27-23(4,5)15-20)11-13-24(18(3)25)16-19-7-9-21(26-6)10-8-19/h7-10,17,20,22H,11-16H2,1-6H3
SIEFQYYABPFRTB-UHFFFAOYSA-N
CSID:2843312, http://www.chemspider.com/Chemical-Structure.2843312.html (accessed 01:11, Apr 26, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.96 (Adapted Stein & Brown method) Melting Pt (deg C): 173.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 5.52E-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): 0.08766 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.076E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -9.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3795 Biowin2 (Non-Linear Model) : 0.0733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0361 (months ) Biowin4 (Primary Survey Model) : 3.4253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0346 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6121 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): 7.36E-005 Pa (5.52E-007 mm Hg) Log Koa (Koawin est ): 15.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0408 Octanol/air (Koa) model: 502 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.596 Mackay model : 0.765 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0254 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.611E+004 Log Koc: 4.417 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 = 3.532 (BCF = 3405) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 3.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.002E+008 hours (1.251E+007 days) Half-Life from Model Lake : 3.275E+009 hours (1.364E+008 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 3.49e-005 3.29 1000 Water 4.05 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 4.29e+003 hr
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