Try beta.chemspider
N-[(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)methyl]-N-(4-methoxyphenyl)acetamide
CC(=O)N(CN1C(=O)C2C3c4ccccc4C(C2C1=O)c5c3cccc5)c6ccc(cc6)OC
InChI=1S/C28H24N2O4/c1-16(31)29(17-11-13-18(34-2)14-12-17)15-30-27(32)25-23-19-7-3-4-8-20(19)24(26(25)28(30)33)22-10-6-5-9-21(22)23/h3-14,23-26H,15H2,1-2H3
JFIHUYSTNZJTQO-UHFFFAOYSA-N
CSID:2353337, http://www.chemspider.com/Chemical-Structure.2353337.html (accessed 23:28, Jul 5, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.25 (Adapted Stein & Brown method) Melting Pt (deg C): 298.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-016 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 20.83 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -12.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9835 Biowin2 (Non-Linear Model) : 0.9356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9371 (months ) Biowin4 (Primary Survey Model) : 3.3404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1580 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9159 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): 5.87E-011 Pa (4.4E-013 mm Hg) Log Koa (Koawin est ): 15.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E+004 Octanol/air (Koa) model: 308 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 = 78.0807 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.644 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 : 1.287E+006 Log Koc: 6.110 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 = 0.958 (BCF = 9.074) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 2.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.513E+011 hours (1.88E+010 days) Half-Life from Model Lake : 4.923E+012 hours (2.051E+011 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.0464 3.29 1000 Water 22.4 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 1.61e+003 hr
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