1-(4-Isopropylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone
CC(C)c1ccc(cc1)C(=O)C(C)CN2CCCCC2
InChI=1S/C18H27NO/c1-14(2)16-7-9-17(10-8-16)18(20)15(3)13-19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3
SSQIIGCIWQHQGZ-UHFFFAOYSA-N
CSID:168503, http://www.chemspider.com/Chemical-Structure.168503.html (accessed 18:51, Apr 19, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.50 (Adapted Stein & Brown method) Melting Pt (deg C): 117.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method) Subcooled liquid VP: 9.25E-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): 20.77 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-008 atm-m3/mole Group Method: 6.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.975E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4736 Biowin2 (Non-Linear Model) : 0.0487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2428 (months ) Biowin4 (Primary Survey Model) : 3.0745 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0533 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0724 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): 0.0123 Pa (9.25E-005 mm Hg) Log Koa (Koawin est ): 10.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000243 Octanol/air (Koa) model: 0.0142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00871 Mackay model : 0.0191 Octanol/air (Koa) model: 0.532 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.2950 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+004 Log Koc: 4.095 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 = 2.006 (BCF = 101.4) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 6.58E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.471E+005 hours (6131 days) Half-Life from Model Lake : 1.605E+006 hours (6.688E+004 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.0178 1.91 1000 Water 8.89 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 2.51e+003 hr
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