Try beta.chemspider
N~4~-[5-(4-Fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl]-1,4-pentanediamine
Cc1ccnc2c1c(c(cc2NC(C)CCCN)OC)Oc3ccc(cc3)F
InChI=1S/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3
PUTKXMDXVJKFKD-UHFFFAOYSA-N
CSID:117646, http://www.chemspider.com/Chemical-Structure.117646.html (accessed 04:11, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.10 (Adapted Stein & Brown method) Melting Pt (deg C): 210.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-010 (Modified Grain method) Subcooled liquid VP: 3.65E-008 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): 1.966 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -13.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0064 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6432 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3286 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0521 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1952 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): 4.87E-006 Pa (3.65E-008 mm Hg) Log Koa (Koawin est ): 18.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.616 Octanol/air (Koa) model: 2.32E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.2771 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.588 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.914E+006 Log Koc: 6.282 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 = 3.179 (BCF = 1511) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 2.84E-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: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.986 1000 Water 2.83 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 15 3.89e+004 0 Persistence Time: 9.57e+003 hr
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