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Pentyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate
CCCCCOC(=O)CCCCCN1C(=O)C2C3c4ccccc4C(C2C1=O)c5c3cccc5
InChI=1S/C29H33NO4/c1-2-3-11-18-34-23(31)16-5-4-10-17-30-28(32)26-24-19-12-6-7-13-20(19)25(27(26)29(30)33)22-15-9-8-14-21(22)24/h6-9,12-15,24-27H,2-5,10-11,16-18H2,1H3
ONJYVLKRQUZBIJ-UHFFFAOYSA-N
CSID:2364296, http://www.chemspider.com/Chemical-Structure.2364296.html (accessed 18:43, May 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.72 (Adapted Stein & Brown method) Melting Pt (deg C): 277.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-014 (Modified Grain method) Subcooled liquid VP: 6.69E-012 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): 0.02888 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0984e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.261E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -10.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9207 Biowin2 (Non-Linear Model) : 0.9723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4724 (weeks-months) Biowin4 (Primary Survey Model) : 3.5456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2049 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0027 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): 8.92E-010 Pa (6.69E-012 mm Hg) Log Koa (Koawin est ): 15.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E+003 Octanol/air (Koa) model: 859 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 = 65.4851 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.960 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.573E+006 Log Koc: 6.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.494 (BCF = 312.2) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.371E+008 hours (2.655E+007 days) Half-Life from Model Lake : 6.951E+009 hours (2.896E+008 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.0769 3.92 1000 Water 7.27 900 1000 Soil 50.5 1.8e+003 1000 Sediment 42.2 8.1e+003 0 Persistence Time: 1.96e+003 hr
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