1-Naphthyl(1-pentyl-1H-pyrrol-3-yl)methanone
CCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32
InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3
VPBJQDBKZSHCPC-UHFFFAOYSA-N
CSID:8147131, http://www.chemspider.com/Chemical-Structure.8147131.html (accessed 04:01, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.53 (Adapted Stein & Brown method) Melting Pt (deg C): 162.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-008 (Modified Grain method) Subcooled liquid VP: 2.09E-006 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): 0.1794 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.716E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -6.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7241 Biowin2 (Non-Linear Model) : 0.5650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8311 (weeks ) Biowin4 (Primary Survey Model) : 3.6742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2432 Biowin6 (MITI Non-Linear Model): 0.1077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8034 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): 0.000279 Pa (2.09E-006 mm Hg) Log Koa (Koawin est ): 11.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0108 Octanol/air (Koa) model: 0.149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.28 Mackay model : 0.463 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2564 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.3E+005 Log Koc: 5.114 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 = 2.865 (BCF = 732.6) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 2.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.715E+004 hours (1964 days) Half-Life from Model Lake : 5.145E+005 hours (2.144E+004 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.0852 2.05 1000 Water 9.45 360 1000 Soil 45.9 720 1000 Sediment 44.6 3.24e+003 0 Persistence Time: 894 hr
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