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3-Methoxy-2-[3-(1-piperidinyl)propoxy]benzaldehyde
COc1cccc(c1OCCCN2CCCCC2)C=O
InChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-18)16(15)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3
KVLICRGBHHHQBZ-UHFFFAOYSA-N
CSID:1643358, http://www.chemspider.com/Chemical-Structure.1643358.html (accessed 14:48, May 11, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.14 (Adapted Stein & Brown method) Melting Pt (deg C): 135.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-006 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 559.1 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 311.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-011 atm-m3/mole Group Method: 3.01E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.436E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -8.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9587 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2375 (months ) Biowin4 (Primary Survey Model) : 3.5104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8759 Biowin6 (MITI Non-Linear Model): 0.8720 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6481 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): 0.00375 Pa (2.81E-005 mm Hg) Log Koa (Koawin est ): 11.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000801 Octanol/air (Koa) model: 0.112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0281 Mackay model : 0.0602 Octanol/air (Koa) model: 0.9 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.4625 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0442 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1001 Log Koc: 3.000 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 = 1.536 (BCF = 34.39) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 3.01E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.24E+005 hours (1.35E+004 days) Half-Life from Model Lake : 3.534E+006 hours (1.473E+005 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.0126 1.83 1000 Water 12.5 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.247 1.3e+004 0 Persistence Time: 2.25e+003 hr
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