1-(3-Chlorophenyl)-2-[(1-hydroxy-2-methyl-2-propanyl)amino]-1-propanone
CC(C(=O)c1cccc(c1)Cl)NC(C)(C)CO
InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
AKOAEVOSDHIVFX-UHFFFAOYSA-N
CSID:433, http://www.chemspider.com/Chemical-Structure.433.html (accessed 06:41, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.64 (Adapted Stein & Brown method) Melting Pt (deg C): 116.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-007 (Modified Grain method) Subcooled liquid VP: 3.59E-006 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): 2038 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8106e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.447E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -9.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5788 Biowin2 (Non-Linear Model) : 0.0700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3772 (weeks-months) Biowin4 (Primary Survey Model) : 3.3105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3701 Biowin6 (MITI Non-Linear Model): 0.0948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7426 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): 0.000479 Pa (3.59E-006 mm Hg) Log Koa (Koawin est ): 12.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00627 Octanol/air (Koa) model: 0.396 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.334 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.1355 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.85 Log Koc: 1.784 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 = -0.350 (BCF = 0.4467) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 3.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.517E+008 hours (1.049E+007 days) Half-Life from Model Lake : 2.746E+009 hours (1.144E+008 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 3.95e-005 3.12 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.61e+003 hr
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