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2-(8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-N,N-dimethylethanamine
CN(C)CCC1c2ccc(cc2CCc3c1nccc3)Cl
InChI=1S/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3
BYUAWKXUYPHXSR-UHFFFAOYSA-N
CSID:146494, http://www.chemspider.com/Chemical-Structure.146494.html (accessed 21:37, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.25 (Adapted Stein & Brown method) Melting Pt (deg C): 143.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-007 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 15.21 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.506E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -8.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2261 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6342 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7360 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2672 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0047 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): 0.00201 Pa (1.51E-005 mm Hg) Log Koa (Koawin est ): 12.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00149 Octanol/air (Koa) model: 1.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0511 Mackay model : 0.107 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.5184 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.432E+005 Log Koc: 5.647 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 = 2.997 (BCF = 992.8) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 2.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.658E+006 hours (1.941E+005 days) Half-Life from Model Lake : 5.082E+007 hours (2.117E+006 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.000345 2.84 1000 Water 3.24 4.32e+003 1000 Soil 86.8 8.64e+003 1000 Sediment 10 3.89e+004 0 Persistence Time: 8.94e+003 hr
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