Try beta.chemspider
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-(1-piperidinyl)ethanone
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CN2CCCCC2
InChI=1S/C21H33NO2/c1-20(2,3)16-12-15(13-17(19(16)24)21(4,5)6)18(23)14-22-10-8-7-9-11-22/h12-13,24H,7-11,14H2,1-6H3
FEWMDOGJRBBUEL-UHFFFAOYSA-N
CSID:777003, http://www.chemspider.com/Chemical-Structure.777003.html (accessed 06:28, Apr 29, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.95 (Adapted Stein & Brown method) Melting Pt (deg C): 173.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-008 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 6.336 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 193.7 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 : 6.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.232E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -8.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1392 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8215 (months ) Biowin4 (Primary Survey Model) : 2.7920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1252 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4608 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): 8.32E-005 Pa (6.24E-007 mm Hg) Log Koa (Koawin est ): 14.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0361 Octanol/air (Koa) model: 26.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.566 Mackay model : 0.743 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.0118 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.258 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.095E+004 Log Koc: 4.851 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 = 2.238 (BCF = 173) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 6.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.534E+007 hours (6.391E+005 days) Half-Life from Model Lake : 1.673E+008 hours (6.972E+006 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000589 2.52 1000 Water 4.11 1.44e+003 1000 Soil 61.3 2.88e+003 1000 Sediment 34.6 1.3e+004 0 Persistence Time: 4.25e+003 hr
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