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4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine
CN1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
JJCFRYNCJDLXIK-UHFFFAOYSA-N
CSID:2810, http://www.chemspider.com/Chemical-Structure.2810.html (accessed 02:01, Apr 27, 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) = 5.17 Log Kow (Exper. database match) = 4.69 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.56 (Adapted Stein & Brown method) Melting Pt (deg C): 150.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-007 (Modified Grain method) MP (exp database): 112.8 deg C Subcooled liquid VP: 6.81E-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): 1.135 log Kow used: 4.69 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.095E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (exp database) Log Kaw used: -6.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4055 Biowin2 (Non-Linear Model) : 0.0357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3092 (weeks-months) Biowin4 (Primary Survey Model) : 3.1451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0703 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7089 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): 0.000908 Pa (6.81E-006 mm Hg) Log Koa (Koawin est ): 11.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 0.032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.209 Octanol/air (Koa) model: 0.719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.7774 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.531 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1089.899902 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.514 Min Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.017E+006 Log Koc: 6.007 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 = 2.911 (BCF = 815.3) log Kow used: 4.69 (expkow database) Volatilization from Water: Henry LC: 9.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+005 hours (4495 days) Half-Life from Model Lake : 1.177E+006 hours (4.905E+004 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.000936 0.0246 1000 Water 14.1 900 1000 Soil 69.6 1.8e+003 1000 Sediment 16.3 8.1e+003 0 Persistence Time: 1.25e+003 hr
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