1-{3-[2-Hydroxy-3-(isobutylamino)propoxy]-4-methyl-2-thienyl}-3-phenyl-1-propanone
Cc1csc(c1OCC(CNCC(C)C)O)C(=O)CCc2ccccc2
InChI=1S/C21H29NO3S/c1-15(2)11-22-12-18(23)13-25-20-16(3)14-26-21(20)19(24)10-9-17-7-5-4-6-8-17/h4-8,14-15,18,22-23H,9-13H2,1-3H3
YDXYOAAMYRVKSZ-UHFFFAOYSA-N
CSID:116145, http://www.chemspider.com/Chemical-Structure.116145.html (accessed 18:34, Oct 4, 2023)
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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.13 (Adapted Stein & Brown method) Melting Pt (deg C): 206.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-012 (Modified Grain method) Subcooled liquid VP: 4.94E-010 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): 12.38 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.383E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -13.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2575 Biowin2 (Non-Linear Model) : 0.9906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3454 (weeks-months) Biowin4 (Primary Survey Model) : 3.4014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2345 Biowin6 (MITI Non-Linear Model): 0.0484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3026 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): 6.59E-008 Pa (4.94E-010 mm Hg) Log Koa (Koawin est ): 17.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.5 Octanol/air (Koa) model: 6.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6124 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.961 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3935 Log Koc: 3.595 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 = 1.013 (BCF = 10.3) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.934E+011 hours (3.722E+010 days) Half-Life from Model Lake : 9.746E+012 hours (4.061E+011 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 2.21e-005 1.92 1000 Water 10.7 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.67 8.1e+003 0 Persistence Time: 1.91e+003 hr
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