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2-[1-({2-[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)butylidene]-5,5-dimethyl-1,3-cyclohexanedione
CCCC(=C1C(=O)CC(CC1=O)(C)C)NCCc2c([nH]c3c2cc(cc3)OCc4ccccc4)C
InChI=1S/C30H36N2O3/c1-5-9-26(29-27(33)17-30(3,4)18-28(29)34)31-15-14-23-20(2)32-25-13-12-22(16-24(23)25)35-19-21-10-7-6-8-11-21/h6-8,10-13,16,31-32H,5,9,14-15,17-19H2,1-4H3
MRVSGPJWBKMVOK-UHFFFAOYSA-N
CSID:4207397, http://www.chemspider.com/Chemical-Structure.4207397.html (accessed 18:37, Apr 25, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.73 (Adapted Stein & Brown method) Melting Pt (deg C): 276.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method) Subcooled liquid VP: 8.52E-012 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): 0.09842 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001379 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 : 1.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.162E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -16.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8754 Biowin2 (Non-Linear Model) : 0.4949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7363 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9562 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0224 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3736 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): 1.14E-009 Pa (8.52E-012 mm Hg) Log Koa (Koawin est ): 22.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E+003 Octanol/air (Koa) model: 3.54E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.4940 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.420 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.423E+006 Log Koc: 6.153 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 = 3.848 (BCF = 7055) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.223E+014 hours (3.843E+013 days) Half-Life from Model Lake : 1.006E+016 hours (4.192E+014 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 3.03e-007 0.725 1000 Water 1.31 4.32e+003 1000 Soil 62.1 8.64e+003 1000 Sediment 36.5 3.89e+004 0 Persistence Time: 1.27e+004 hr
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