Try beta.chemspider
2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone
Cc1ccc(cc1)C(=O)C(C)CN2CCCCC2
InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
FSKFPVLPFLJRQB-UHFFFAOYSA-N
CSID:5310, http://www.chemspider.com/Chemical-Structure.5310.html (accessed 04:46, Jun 5, 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) = 3.70 Log Kow (Exper. database match) = 3.65 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.16 (Adapted Stein & Brown method) Melting Pt (deg C): 108.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-006 (Modified Grain method) MP (exp database): 176-177 deg C Subcooled liquid VP: 0.000226 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): 195.2 log Kow used: 3.65 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 657.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-009 atm-m3/mole Group Method: 3.08E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.012E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (exp database) Log Kaw used: -6.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4870 Biowin2 (Non-Linear Model) : 0.0708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3048 (weeks-months) Biowin4 (Primary Survey Model) : 3.1150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1872 Biowin6 (MITI Non-Linear Model): 0.0958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2037 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): 0.0301 Pa (0.000226 mm Hg) Log Koa (Koawin est ): 10.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-005 Octanol/air (Koa) model: 0.00275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00358 Mackay model : 0.0079 Octanol/air (Koa) model: 0.18 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.5797 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4077 Log Koc: 3.610 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 = 1.271 (BCF = 18.64) log Kow used: 3.65 (expkow database) Volatilization from Water: Henry LC: 3.08E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.978E+005 hours (1.241E+004 days) Half-Life from Model Lake : 3.248E+006 hours (1.354E+005 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.0181 1.94 1000 Water 12.8 900 1000 Soil 85.9 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.6e+003 hr
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