Try beta.chemspider
N-(7-Chloro-4-quinolinyl)-1,3-propanediamine
c1cc2c(ccnc2cc1Cl)NCCCN
InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)
YXPOTYIIRALLPH-UHFFFAOYSA-N
CSID:214363, http://www.chemspider.com/Chemical-Structure.214363.html (accessed 01:48, Jul 4, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.80 (Adapted Stein & Brown method) Melting Pt (deg C): 136.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-006 (Modified Grain method) Subcooled liquid VP: 4.7E-005 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): 6506 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.716E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3730 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3612 (weeks-months) Biowin4 (Primary Survey Model) : 3.2772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0820 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0659 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): 0.00627 Pa (4.7E-005 mm Hg) Log Koa (Koawin est ): 13.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000479 Octanol/air (Koa) model: 7.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.017 Mackay model : 0.0369 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.2548 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.366E+004 Log Koc: 4.527 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 = 0.785 (BCF = 6.096) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 7.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+010 hours (5.216E+008 days) Half-Life from Model Lake : 1.366E+011 hours (5.691E+009 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 7.21e-007 3.41 1000 Water 24.3 900 1000 Soil 75.6 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight