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- Double-bond stereo
Isopropyl (2Z)-2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-3-oxobutanoate
CC(C)OC(=O)/C(=C\c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)/C(=O)C
InChI=1S/C22H32O4/c1-13(2)26-20(25)16(14(3)23)10-15-11-17(21(4,5)6)19(24)18(12-15)22(7,8)9/h10-13,24H,1-9H3/b16-10-
VXSUPRZVNANTEZ-YBEGLDIGSA-N
CSID:4678565, http://www.chemspider.com/Chemical-Structure.4678565.html (accessed 06:26, Jun 1, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.05 (Adapted Stein & Brown method) Melting Pt (deg C): 166.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) Subcooled liquid VP: 3.57E-007 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): 1.026 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.779E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -10.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5049 Biowin2 (Non-Linear Model) : 0.2647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1524 (months ) Biowin4 (Primary Survey Model) : 3.2672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2762 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1181 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): 4.76E-005 Pa (3.57E-007 mm Hg) Log Koa (Koawin est ): 15.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.063 Octanol/air (Koa) model: 301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.695 Mackay model : 0.834 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1832 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.361 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec Half-Life = 0.202 Days (at 7E11 mol/cm3) Half-Life = 4.851 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.805E+004 Log Koc: 4.256 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.724 (BCF = 530.3) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 2.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.195E+008 hours (2.164E+007 days) Half-Life from Model Lake : 5.667E+009 hours (2.361E+008 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 3.21e-005 2.82 1000 Water 6.04 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 3.54e+003 hr
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