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N-(2,3-Dimethoxybenzyl)-4-(1-piperidinyl)aniline
COc1cccc(c1OC)CNc2ccc(cc2)N3CCCCC3
InChI=1S/C20H26N2O2/c1-23-19-8-6-7-16(20(19)24-2)15-21-17-9-11-18(12-10-17)22-13-4-3-5-14-22/h6-12,21H,3-5,13-15H2,1-2H3
HYQDZOJHGOMQRZ-UHFFFAOYSA-N
CSID:728674, http://www.chemspider.com/Chemical-Structure.728674.html (accessed 09:57, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.36 (Adapted Stein & Brown method) Melting Pt (deg C): 173.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-008 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 2.158 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.240E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -9.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4169 Biowin2 (Non-Linear Model) : 0.2210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9718 (months ) Biowin4 (Primary Survey Model) : 3.1346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0098 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5951 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): 0.000189 Pa (1.42E-006 mm Hg) Log Koa (Koawin est ): 13.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0158 Octanol/air (Koa) model: 5.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.364 Mackay model : 0.559 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.9526 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.944E+004 Log Koc: 4.469 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 = 2.545 (BCF = 350.9) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.453E+007 hours (2.272E+006 days) Half-Life from Model Lake : 5.948E+008 hours (2.479E+007 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.000154 1.09 1000 Water 8.23 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 4.1 1.3e+004 0 Persistence Time: 2.97e+003 hr
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