1-Naphthyl(1H-pyrrol-3-yl)methanone
C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CNC=C3
InChI=1S/C15H11NO/c17-15(12-8-9-16-10-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,16H
SRFPXOWDJKQVJQ-UHFFFAOYSA-N
CSID:10506445, http://www.chemspider.com/Chemical-Structure.10506445.html (accessed 04:00, Dec 1, 2023)
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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.71 (Adapted Stein & Brown method) Melting Pt (deg C): 136.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) Subcooled liquid VP: 1.65E-005 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): 61.62 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.859E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6490 Biowin2 (Non-Linear Model) : 0.3575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6877 (weeks-months) Biowin4 (Primary Survey Model) : 3.5063 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2538 Biowin6 (MITI Non-Linear Model): 0.1386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5101 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 11.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.0305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.71 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.9654 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.070 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6622 Log Koc: 3.821 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 = 0.931 (BCF = 8.528) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 3.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.73E+006 hours (1.138E+005 days) Half-Life from Model Lake : 2.978E+007 hours (1.241E+006 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00247 2.14 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.453 8.1e+003 0 Persistence Time: 1.78e+003 hr
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