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Diethyl [5-{[2-(4-methoxyphenyl)ethyl]amino}-2-(1-naphthyl)-1,3-oxazol-4-yl]phosphonate
COC1=CC=C(CCNC2OC(=NC=2P(=O)(OCC)OCC)C2C=CC=C3C=CC=CC3=2)C=C1
InChI=1S/C26H29N2O5P/c1-4-31-34(29,32-5-2)26-25(27-18-17-19-13-15-21(30-3)16-14-19)33-24(28-26)23-12-8-10-20-9-6-7-11-22(20)23/h6-16,27H,4-5,17-18H2,1-3H3
JPSLKWJJUXUOFN-UHFFFAOYSA-N
CSID:3306212, http://www.chemspider.com/Chemical-Structure.3306212.html (accessed 14:52, Jun 16, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 0.09516 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4792 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 : 2.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.369E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -15.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4716 Biowin2 (Non-Linear Model) : 0.0523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8694 (months ) Biowin4 (Primary Survey Model) : 3.0547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4956 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5960 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): 1.17E-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 20.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 1.08E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.1141 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.032E+005 Log Koc: 5.014 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 = 2.908 (BCF = 808.4) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 2.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.736E+014 hours (1.973E+013 days) Half-Life from Model Lake : 5.166E+015 hours (2.153E+014 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 1.25e-010 2.07 1000 Water 7.2 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.21e+003 hr
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