3-(4-Chloro-2-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-2-cyclopenten-1-one
CC(C)(C)NCC(COc1cc(ccc1C2=CC(=O)CC2)Cl)O
InChI=1S/C18H24ClNO3/c1-18(2,3)20-10-15(22)11-23-17-9-13(19)5-7-16(17)12-4-6-14(21)8-12/h5,7-9,15,20,22H,4,6,10-11H2,1-3H3
QACGCDWSRFDWQO-UHFFFAOYSA-N
CSID:181025, http://www.chemspider.com/Chemical-Structure.181025.html (accessed 09:13, Apr 18, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.02 (Adapted Stein & Brown method) Melting Pt (deg C): 178.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 205.2 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 358.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.607E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -13.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6717 Biowin2 (Non-Linear Model) : 0.1818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1377 (months ) Biowin4 (Primary Survey Model) : 3.2692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4079 Biowin6 (MITI Non-Linear Model): 0.0764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7567 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 16.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 4.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.9209 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 475.5 Log Koc: 2.677 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 = 0.959 (BCF = 9.101) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.894E+011 hours (3.706E+010 days) Half-Life from Model Lake : 9.702E+012 hours (4.043E+011 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 5.54e-007 0.817 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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