Try beta.chemspider
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-3-(1-piperidinyl)-1-propanone
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCN2CCCCC2
InChI=1S/C22H35NO2/c1-21(2,3)17-14-16(15-18(20(17)25)22(4,5)6)19(24)10-13-23-11-8-7-9-12-23/h14-15,25H,7-13H2,1-6H3
VYALFAJPSBJFCG-UHFFFAOYSA-N
CSID:1259764, http://www.chemspider.com/Chemical-Structure.1259764.html (accessed 04:37, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.55 (Adapted Stein & Brown method) Melting Pt (deg C): 179.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-009 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 8.886 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-012 atm-m3/mole Group Method: 7.73E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.904E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -9.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1326 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7905 (months ) Biowin4 (Primary Survey Model) : 2.7718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1329 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4348 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): 4.08E-005 Pa (3.06E-007 mm Hg) Log Koa (Koawin est ): 14.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0735 Octanol/air (Koa) model: 216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.855 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.2349 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.309E+005 Log Koc: 5.117 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 = 2.030 (BCF = 107.1) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 7.73E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.408E+009 hours (5.866E+007 days) Half-Life from Model Lake : 1.536E+010 hours (6.4E+008 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 1.25e-005 1.97 1000 Water 5.25 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 25.6 1.3e+004 0 Persistence Time: 3.8e+003 hr
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