Try beta.chemspider
N-(1,4-Dioxo-1,4-dihydro-2-naphthalenyl)benzamide
c1ccc(cc1)C(=O)NC2=CC(=O)c3ccccc3C2=O
InChI=1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)
BIVQBWSIGJFXLF-UHFFFAOYSA-N
CSID:4714, http://www.chemspider.com/Chemical-Structure.4714.html (accessed 13:26, May 11, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.29 (Adapted Stein & Brown method) Melting Pt (deg C): 211.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-010 (Modified Grain method) Subcooled liquid VP: 3.21E-008 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): 61.14 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -12.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9674 Biowin2 (Non-Linear Model) : 0.9344 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5093 (weeks-months) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3295 Biowin6 (MITI Non-Linear Model): 0.1398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2298 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): 4.28E-006 Pa (3.21E-008 mm Hg) Log Koa (Koawin est ): 15.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.701 Octanol/air (Koa) model: 783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4138 E-12 cm3/molecule-sec Half-Life = 0.742 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.905 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.6 Log Koc: 2.209 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 = 0.655 (BCF = 4.514) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 5.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.799E+011 hours (7.495E+009 days) Half-Life from Model Lake : 1.962E+012 hours (8.176E+010 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 1.66e-006 16 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.75e+003 hr
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