Try beta.chemspider
15-Methyl-17-[4-(4-methylphenoxy)phenyl]-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(cc1)Oc2ccc(cc2)N3C(=O)C4C5c6ccccc6C(C4(C3=O)C)c7c5cccc7
InChI=1S/C32H25NO3/c1-19-11-15-21(16-12-19)36-22-17-13-20(14-18-22)33-30(34)29-27-23-7-3-5-9-25(23)28(32(29,2)31(33)35)26-10-6-4-8-24(26)27/h3-18,27-29H,1-2H3
WGPRFHOKEKZUBH-UHFFFAOYSA-N
CSID:2177765, http://www.chemspider.com/Chemical-Structure.2177765.html (accessed 03:05, Jul 4, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.35 (Adapted Stein & Brown method) Melting Pt (deg C): 298.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-016 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 0.01135 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4006e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.280E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -9.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6350 Biowin2 (Non-Linear Model) : 0.1929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6623 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2616 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4216 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): 6.2E-011 Pa (4.65E-013 mm Hg) Log Koa (Koawin est ): 15.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.84E+004 Octanol/air (Koa) model: 630 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 = 49.8471 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.575 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 : 7.505E+006 Log Koc: 6.875 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 = 3.792 (BCF = 6188) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 6.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+008 hours (8.213E+006 days) Half-Life from Model Lake : 2.15E+009 hours (8.96E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.0213 5.15 1000 Water 1.81 4.32e+003 1000 Soil 53.5 8.64e+003 1000 Sediment 44.7 3.89e+004 0 Persistence Time: 8.96e+003 hr
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