Try beta.chemspider
8-Chloro-11-(4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol
c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4C(C2)O)Cl
InChI=1S/C19H19ClN2O/c20-14-3-4-15-16(11-14)17(23)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h1-4,7,11,17,21,23H,5-6,8-10H2
UEQNVDYYIWHWNX-UHFFFAOYSA-N
CSID:13489175, http://www.chemspider.com/Chemical-Structure.13489175.html (accessed 21:59, Jul 5, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.66 (Adapted Stein & Brown method) Melting Pt (deg C): 197.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-011 (Modified Grain method) Subcooled liquid VP: 1.79E-009 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): 15.49 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.579E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -13.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6222 Biowin2 (Non-Linear Model) : 0.0772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1657 (months ) Biowin4 (Primary Survey Model) : 3.2963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0303 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2436 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): 2.39E-007 Pa (1.79E-009 mm Hg) Log Koa (Koawin est ): 16.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 9.66E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2300 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.772E+004 Log Koc: 4.831 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 = 1.679 (BCF = 47.79) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 7.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+012 hours (5.765E+010 days) Half-Life from Model Lake : 1.509E+013 hours (6.289E+011 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 2.49e-006 0.0253 1000 Water 10.3 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.321 1.3e+004 0 Persistence Time: 2.71e+003 hr
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