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- Double-bond stereo
5-(3-Butyryl-2,4,6-trimethylphenyl)-2-[(1E)-N-ethoxypropanimidoyl]-3-hydroxy-2-cyclohexen-1-one
CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)/C(=N/OCC)/CC)O)C)C
InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+
ZOGDSYNXUXQGHF-XIEYBQDHSA-N
CSID:10469362, http://www.chemspider.com/Chemical-Structure.10469362.html (accessed 07:50, Jun 28, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.11 (Adapted Stein & Brown method) Melting Pt (deg C): 228.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-012 (Modified Grain method) MP (exp database): 80.8 deg C VP (exp database): 7.50E-09 mm Hg at 20 deg C Subcooled liquid VP: 2.67E-008 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05767 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 6.9 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0005699 mg/L Wat Sol (Exper. database match) = 6.90 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-013 atm-m3/mole Group Method: Incomplete Exper Database: 5.71E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.813E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -7.632 (exp database) Log Koa (KOAWIN v1.10 estimate): 13.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9484 Biowin2 (Non-Linear Model) : 0.4639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1319 (months ) Biowin4 (Primary Survey Model) : 3.0822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2813 Biowin6 (MITI Non-Linear Model): 0.0582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4818 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): 3.56E-006 Pa (2.67E-008 mm Hg) Log Koa (Koawin est ): 13.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.843 Octanol/air (Koa) model: 3.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.2433 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 Hrs 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): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8412 Log Koc: 3.925 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 = 2.723 (BCF = 528.4) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 5.71E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.05E+006 hours (8.54E+004 days) Half-Life from Model Lake : 2.236E+007 hours (9.316E+005 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.0222 1.55 1000 Water 5.08 1.44e+003 1000 Soil 47.9 2.88e+003 1000 Sediment 47 1.3e+004 0 Persistence Time: 3.06e+003 hr
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