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2-Methyl-N-[2-(4-morpholinyl)ethyl]benzo[h]quinolin-4-amine
Cc1cc(c2ccc3ccccc3c2n1)NCCN4CCOCC4
InChI=1S/C20H23N3O/c1-15-14-19(21-8-9-23-10-12-24-13-11-23)18-7-6-16-4-2-3-5-17(16)20(18)22-15/h2-7,14H,8-13H2,1H3,(H,21,22)
NXGXYRFMQIASBS-UHFFFAOYSA-N
CSID:618669, http://www.chemspider.com/Chemical-Structure.618669.html (accessed 22:32, Jun 15, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.47 (Adapted Stein & Brown method) Melting Pt (deg C): 200.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-009 (Modified Grain method) Subcooled liquid VP: 1.28E-007 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): 29.13 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7695.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.628E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -13.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1372 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0156 (months ) Biowin4 (Primary Survey Model) : 2.9093 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2084 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2417 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (Koawin est ): 16.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: 1.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.7133 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.767 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.386E+005 Log Koc: 5.142 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 = 1.461 (BCF = 28.91) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.037E+012 hours (1.682E+011 days) Half-Life from Model Lake : 4.404E+013 hours (1.835E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 1.4e-008 0.992 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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