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1-Acetyl-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
Cc1ccc(cc1Cl)N2C(=O)C3C4c5ccccc5C(C3C2=O)(c6c4cccc6)C(=O)C
InChI=1S/C27H20ClNO3/c1-14-11-12-16(13-21(14)28)29-25(31)23-22-17-7-3-5-9-19(17)27(15(2)30,24(23)26(29)32)20-10-6-4-8-18(20)22/h3-13,22-24H,1-2H3
UJHZRTNOKDYPQU-UHFFFAOYSA-N
CSID:2135104, http://www.chemspider.com/Chemical-Structure.2135104.html (accessed 19:37, Aug 2, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.11 (Adapted Stein & Brown method) Melting Pt (deg C): 278.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method) Subcooled liquid VP: 6.53E-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): 0.3319 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00094066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.840E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -11.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2870 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6317 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7321 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2636 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7958 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): 8.71E-010 Pa (6.53E-012 mm Hg) Log Koa (Koawin est ): 14.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45E+003 Octanol/air (Koa) model: 59.3 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 = 48.2410 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.661 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 : 1.434E+005 Log Koc: 5.157 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 = 1.638 (BCF = 43.46) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109E+010 hours (4.62E+008 days) Half-Life from Model Lake : 1.21E+011 hours (5.04E+009 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.0268 5.32 1000 Water 7.86 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.245 3.89e+004 0 Persistence Time: 4.94e+003 hr
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