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[5-(Adamantan-1-yl)-2-furyl](3,4-dihydro-1(2H)-quinolinyl)methanone
c1ccc2c(c1)CCCN2C(=O)c3ccc(o3)C45CC6CC(C4)CC(C6)C5
InChI=1S/C24H27NO2/c26-23(25-9-3-5-19-4-1-2-6-20(19)25)21-7-8-22(27-21)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-2,4,6-8,16-18H,3,5,9-15H2
GEXGERABPUWAHL-UHFFFAOYSA-N
CSID:2245949, http://www.chemspider.com/Chemical-Structure.2245949.html (accessed 07:35, Apr 25, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.50 (Adapted Stein & Brown method) Melting Pt (deg C): 199.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-009 (Modified Grain method) Subcooled liquid VP: 1.43E-007 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): 0.02735 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.617E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -6.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6563 Biowin2 (Non-Linear Model) : 0.3591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0591 (months ) Biowin4 (Primary Survey Model) : 3.3097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0197 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6021 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): 1.91E-005 Pa (1.43E-007 mm Hg) Log Koa (Koawin est ): 12.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.157 Octanol/air (Koa) model: 0.476 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.85 Mackay model : 0.926 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0461 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.475E+005 Log Koc: 5.541 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 = 4.066 (BCF = 1.163e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 1.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.709E+004 hours (2379 days) Half-Life from Model Lake : 6.229E+005 hours (2.596E+004 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.0209 2.09 1000 Water 2.44 1.44e+003 1000 Soil 36.4 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 4.16e+003 hr
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