Ethyl ({3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanophenyl}amino)(oxo)acetate
CCCc1c(ccc(c1O)C(=O)C)OCC(COc2cccc(c2C#N)NC(=O)C(=O)OCC)O
InChI=1S/C25H28N2O8/c1-4-7-18-22(11-10-17(15(3)28)23(18)30)35-14-16(29)13-34-21-9-6-8-20(19(21)12-26)27-24(31)25(32)33-5-2/h6,8-11,16,29-30H,4-5,7,13-14H2,1-3H3,(H,27,31)
YVWIVKLECIZSHZ-UHFFFAOYSA-N
CSID:110976, http://www.chemspider.com/Chemical-Structure.110976.html (accessed 15:28, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.40 (Adapted Stein & Brown method) Melting Pt (deg C): 302.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-019 (Modified Grain method) Subcooled liquid VP: 1.54E-016 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): 4.987 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 414.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.53E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -21.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8081 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1349 (months ) Biowin4 (Primary Survey Model) : 3.7505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6799 Biowin6 (MITI Non-Linear Model): 0.3161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2819 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): 2.05E-014 Pa (1.54E-016 mm Hg) Log Koa (Koawin est ): 24.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+008 Octanol/air (Koa) model: 7.21E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.5352 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.67 Log Koc: 1.564 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 = 0.128 (BCF = 1.344) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 8.53E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.511E+020 hours (6.295E+018 days) Half-Life from Model Lake : 1.648E+021 hours (6.867E+019 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 5.8e-007 1.15 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.69e+003 hr
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