N-(7-Chloro-4-quinolinyl)-N'-{2-[(7-chloro-4-quinolinyl)amino]ethyl}-1,2-ethanediamine
C1=CC2=C(C=CN=C2C=C1Cl)NCCNCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChI=1S/C22H21Cl2N5/c23-15-1-3-17-19(5-7-26-21(17)13-15)28-11-9-25-10-12-29-20-6-8-27-22-14-16(24)2-4-18(20)22/h1-8,13-14,25H,9-12H2,(H,26,28)(H,27,29)
HRUWSRXSOBVXEI-UHFFFAOYSA-N
CSID:8987635, http://www.chemspider.com/Chemical-Structure.8987635.html (accessed 16:46, Mar 28, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.20 (Adapted Stein & Brown method) Melting Pt (deg C): 246.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-012 (Modified Grain method) Subcooled liquid VP: 3.89E-010 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): 0.663 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.303E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -19.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1339 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5983 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7285 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5462 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1971 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): 5.19E-008 Pa (3.89E-010 mm Hg) Log Koa (Koawin est ): 23.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.8 Octanol/air (Koa) model: 6.78E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.6835 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.773E+007 Log Koc: 7.679 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 = 2.364 (BCF = 231.3) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 8.47E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+018 hours (5.947E+016 days) Half-Life from Model Lake : 1.557E+019 hours (6.488E+017 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 5.4e-012 1.52 1000 Water 4.07 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.66 3.89e+004 0 Persistence Time: 8.1e+003 hr
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