Try beta.chemspider
(4-Benzyl-1-piperidinyl)(3,4-dimethoxyphenyl)methanone
COc1ccc(cc1OC)C(=O)N2CCC(CC2)Cc3ccccc3
InChI=1S/C21H25NO3/c1-24-19-9-8-18(15-20(19)25-2)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
MIKZJBYSLZKJNF-UHFFFAOYSA-N
CSID:582556, http://www.chemspider.com/Chemical-Structure.582556.html (accessed 09:26, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.01 (Adapted Stein & Brown method) Melting Pt (deg C): 183.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-009 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 3.626 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.994E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -9.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2427 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2258 (months ) Biowin4 (Primary Survey Model) : 3.6540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3216 Biowin6 (MITI Non-Linear Model): 0.1140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6426 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): 3.91E-005 Pa (2.93E-007 mm Hg) Log Koa (Koawin est ): 13.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0768 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.735 Mackay model : 0.86 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4662 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.396E+004 Log Koc: 4.379 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 = 2.272 (BCF = 187.1) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 4.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.612E+008 hours (1.088E+007 days) Half-Life from Model Lake : 2.849E+009 hours (1.187E+008 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 9.21e-005 4.63 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
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