- Double-bond stereo
Dimethyl [(4E)-5-(4-hydroxy-3,5-diisopropylphenyl)-2-methyl-3-oxo-4-penten-2-yl]phosphonate
O=P(OC)(OC)C(C(=O)\C=C\c1cc(c(O)c(c1)C(C)C)C(C)C)(C)C
InChI=1S/C20H31O5P/c1-13(2)16-11-15(12-17(14(3)4)19(16)22)9-10-18(21)20(5,6)26(23,24-7)25-8/h9-14,22H,1-8H3/b10-9+
MYYZLFGAXNPMMG-MDZDMXLPSA-N
CSID:8515322, http://www.chemspider.com/Chemical-Structure.8515322.html (accessed 20:44, Mar 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.84 (Adapted Stein & Brown method) Melting Pt (deg C): 88.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-008 (Modified Grain method) Subcooled liquid VP: 4.71E-008 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): 7.367 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 220.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.923E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6135 Biowin2 (Non-Linear Model) : 0.0734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0261 (months ) Biowin4 (Primary Survey Model) : 3.0229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1634 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9465 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): 6.28E-006 Pa (4.71E-008 mm Hg) Log Koa (Koawin est ): 16.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.478 Octanol/air (Koa) model: 3.23E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.1892 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.0292 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 674.1 Log Koc: 2.829 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 = 2.282 (BCF = 191.3) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.297E+010 hours (3.457E+009 days) Half-Life from Model Lake : 9.051E+011 hours (3.771E+010 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 1.26e-006 3.25 1000 Water 8.66 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.88 1.3e+004 0 Persistence Time: 2.9e+003 hr
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