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Heptyl 2-(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)benzoate
CCCCCCCOC(=O)c1ccccc1N2C(=O)C3C4c5ccccc5C(C3C2=O)c6c4cccc6
InChI=1S/C32H31NO4/c1-2-3-4-5-12-19-37-32(36)24-17-10-11-18-25(24)33-30(34)28-26-20-13-6-7-14-21(20)27(29(28)31(33)35)23-16-9-8-15-22(23)26/h6-11,13-18,26-29H,2-5,12,19H2,1H3
ZOBZHGFSUNHZEV-UHFFFAOYSA-N
CSID:2374907, http://www.chemspider.com/Chemical-Structure.2374907.html (accessed 08:10, Jul 6, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.06 (Adapted Stein & Brown method) Melting Pt (deg C): 300.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-016 (Modified Grain method) Subcooled liquid VP: 3.28E-013 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): 0.02687 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2009e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.575E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -9.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9045 Biowin2 (Non-Linear Model) : 0.9559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3972 (weeks-months) Biowin4 (Primary Survey Model) : 3.4966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0117 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4624 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): 4.37E-011 Pa (3.28E-013 mm Hg) Log Koa (Koawin est ): 14.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86E+004 Octanol/air (Koa) model: 144 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 = 48.0196 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.673 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 : 3.59E+006 Log Koc: 6.555 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.327 (BCF = 2124) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 7.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.832E+008 hours (7.634E+006 days) Half-Life from Model Lake : 1.999E+009 hours (8.328E+007 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.112 5.34 1000 Water 8.98 900 1000 Soil 57.4 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 1.75e+003 hr
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