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N-(10-Undecen-1-yl)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-amine
C=CCCCCCCCCCNc1cc2c3c(c1)CCCN3CCC2
InChI=1S/C23H36N2/c1-2-3-4-5-6-7-8-9-10-15-24-22-18-20-13-11-16-25-17-12-14-21(19-22)23(20)25/h2,18-19,24H,1,3-17H2
PKWOBGQCQVIFTJ-UHFFFAOYSA-N
CSID:375282, http://www.chemspider.com/Chemical-Structure.375282.html (accessed 13:37, May 9, 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) = 8.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.87 (Adapted Stein & Brown method) Melting Pt (deg C): 170.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-008 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 0.0004486 log Kow used: 8.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.825E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.43 (KowWin est) Log Kaw used: -4.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2557 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9071 (months ) Biowin4 (Primary Survey Model) : 2.8230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0963 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4177 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): 0.000207 Pa (1.55E-006 mm Hg) Log Koa (Koawin est ): 13.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0145 Octanol/air (Koa) model: 4.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.344 Mackay model : 0.537 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.5160 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.053 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.141E+006 Log Koc: 6.057 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 = 1.354 (BCF = 22.61) log Kow used: 8.43 (estimated) Volatilization from Water: Henry LC: 3.51E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3080 hours (128.3 days) Half-Life from Model Lake : 3.376E+004 hours (1407 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00888 0.898 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.7e+003 hr
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