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19-Isopropyl-5,9-dimethyl-14,16-dioxo-15-phenyl-15-azapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid
CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)N(C5=O)c6ccccc6)(CCCC4(C)C(=O)O)C
InChI=1S/C30H37NO4/c1-17(2)20-16-30-14-11-21-28(3,12-8-13-29(21,4)27(34)35)22(30)15-19(20)23-24(30)26(33)31(25(23)32)18-9-6-5-7-10-18/h5-7,9-10,16-17,19,21-24H,8,11-15H2,1-4H3,(H,34,35)
XFIWQQAILDPLJC-UHFFFAOYSA-N
CSID:192274, http://www.chemspider.com/Chemical-Structure.192274.html (accessed 14:51, May 19, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.23 (Adapted Stein & Brown method) Melting Pt (deg C): 287.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-015 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 0.002036 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00059588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.223E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -9.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1701 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8983 (months ) Biowin4 (Primary Survey Model) : 3.0917 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1400 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3193 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): 2.56E-010 Pa (1.92E-012 mm Hg) Log Koa (Koawin est ): 16.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 3.47E+003 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 = 136.3842 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.896E+005 Log Koc: 5.278 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 = 1.750 (BCF = 56.23) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 8.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.54E+008 hours (6.418E+006 days) Half-Life from Model Lake : 1.68E+009 hours (7.001E+007 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.0125 1.25 1000 Water 1.75 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.5e+003 hr
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