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2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
c1ccc2c(c1)CCN2C(=O)c3cc4c(s3)CCCC4
InChI=1S/C17H17NOS/c19-17(16-11-13-6-2-4-8-15(13)20-16)18-10-9-12-5-1-3-7-14(12)18/h1,3,5,7,11H,2,4,6,8-10H2
SEFLUXKKMLGBHY-UHFFFAOYSA-N
CSID:1047967, http://www.chemspider.com/Chemical-Structure.1047967.html (accessed 09:18, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.98 (Adapted Stein & Brown method) Melting Pt (deg C): 174.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-008 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 1.355 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.670E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -6.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9868 Biowin2 (Non-Linear Model) : 0.9679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2942 (weeks-months) Biowin4 (Primary Survey Model) : 3.4387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0711 Biowin6 (MITI Non-Linear Model): 0.0212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9343 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): 0.000288 Pa (2.16E-006 mm Hg) Log Koa (Koawin est ): 11.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 0.054 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.273 Mackay model : 0.455 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1613 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.549 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5587 Log Koc: 3.747 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 = 2.955 (BCF = 901) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 6.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.574E+005 hours (6560 days) Half-Life from Model Lake : 1.718E+006 hours (7.157E+004 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0469 7.1 1000 Water 10.1 900 1000 Soil 76.6 1.8e+003 1000 Sediment 13.3 8.1e+003 0 Persistence Time: 1.86e+003 hr
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