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5-[N-(2-Methyl-2-propanyl)glycyl]-1,3-phenylene bis(2,2-dimethylpropanoate)
O=C(Oc1cc(cc(OC(=O)C(C)(C)C)c1)C(=O)CNC(C)(C)C)C(C)(C)C
InChI=1S/C22H33NO5/c1-20(2,3)18(25)27-15-10-14(17(24)13-23-22(7,8)9)11-16(12-15)28-19(26)21(4,5)6/h10-12,23H,13H2,1-9H3
HRINFNKKEFUVBP-UHFFFAOYSA-N
CSID:9125225, http://www.chemspider.com/Chemical-Structure.9125225.html (accessed 14:32, May 13, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.30 (Adapted Stein & Brown method) Melting Pt (deg C): 146.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-007 (Modified Grain method) Subcooled liquid VP: 3.15E-006 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): 0.8774 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -8.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5184 Biowin2 (Non-Linear Model) : 0.7494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9800 (months ) Biowin4 (Primary Survey Model) : 3.3015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6665 Biowin6 (MITI Non-Linear Model): 0.2362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0140 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): 0.00042 Pa (3.15E-006 mm Hg) Log Koa (Koawin est ): 13.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00714 Octanol/air (Koa) model: 18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.205 Mackay model : 0.364 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8943 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1409 Log Koc: 3.149 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.247E-001 L/mol-sec Kb Half-Life at pH 8: 11.069 days Kb Half-Life at pH 7: 110.692 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.611 (BCF = 407.9) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 8.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413E+007 hours (5.887E+005 days) Half-Life from Model Lake : 1.541E+008 hours (6.422E+006 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000356 3.57 1000 Water 4.52 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 31.3 1.3e+004 0 Persistence Time: 4.08e+003 hr
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