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- Double-bond stereo
Ethyl (5E)-2-(diethoxyphosphoryl)-6-methyl-9-(tetrahydro-2H-pyran-2-yloxy)-5-nonenoate
O=P(OCC)(OCC)C(C(=O)OCC)CC/C=C(\C)CCCOC1OCCCC1
InChI=1S/C21H39O7P/c1-5-24-21(22)19(29(23,27-6-2)28-7-3)14-10-12-18(4)13-11-17-26-20-15-8-9-16-25-20/h12,19-20H,5-11,13-17H2,1-4H3/b18-12+
VUGPGRDXMYDVPY-LDADJPATSA-N
CSID:9456943, http://www.chemspider.com/Chemical-Structure.9456943.html (accessed 23:29, Jun 15, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.97 (Adapted Stein & Brown method) Melting Pt (deg C): 89.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-008 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.06962 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.735E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -9.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0201 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3618 (weeks-months) Biowin4 (Primary Survey Model) : 3.4303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2100 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2969 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): 1.85E-005 Pa (1.39E-007 mm Hg) Log Koa (Koawin est ): 14.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.162 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.854 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.3936 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.776 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.237E+006 Log Koc: 6.350 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.292 (BCF = 1961) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 6.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.965E+008 hours (8.189E+006 days) Half-Life from Model Lake : 2.144E+009 hours (8.933E+007 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.000251 0.453 1000 Water 7.26 900 1000 Soil 68.3 1.8e+003 1000 Sediment 24.4 8.1e+003 0 Persistence Time: 2.37e+003 hr
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