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17-(2,4-Dimethylphenyl)-1-ethyl-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
CCC12c3ccccc3C(c4c1cccc4)C5C2C(=O)N(C5=O)c6ccc(cc6C)C
InChI=1S/C28H25NO2/c1-4-28-20-11-7-5-9-18(20)23(19-10-6-8-12-21(19)28)24-25(28)27(31)29(26(24)30)22-14-13-16(2)15-17(22)3/h5-15,23-25H,4H2,1-3H3
HOYCNZGAXMXRFI-UHFFFAOYSA-N
CSID:2389185, http://www.chemspider.com/Chemical-Structure.2389185.html (accessed 03:31, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.35 (Adapted Stein & Brown method) Melting Pt (deg C): 264.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-014 (Modified Grain method) Subcooled liquid VP: 3.96E-011 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): 0.4046 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.244e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.256E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -7.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5336 Biowin2 (Non-Linear Model) : 0.0590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8619 (months ) Biowin4 (Primary Survey Model) : 2.9008 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1943 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3475 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 12.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 0.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8458 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.683 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 : 1.588E+006 Log Koc: 6.201 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 = 2.755 (BCF = 569.4) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 4.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.736E+006 hours (1.14E+005 days) Half-Life from Model Lake : 2.985E+007 hours (1.244E+006 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0968 5.37 1000 Water 10.8 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 2.03e+003 hr
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