Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-{(1R)-1-(4-Fluorophenyl)-2-[(2-quinolinylcarbonyl)amino]ethyl}morpholin-4-ium
Fc1ccc(cc1)[C@H](CNC(=O)c2nc3c(cc2)cccc3)[NH+]4CCOCC4
InChI=1S/C22H22FN3O2/c23-18-8-5-17(6-9-18)21(26-11-13-28-14-12-26)15-24-22(27)20-10-7-16-3-1-2-4-19(16)25-20/h1-10,21H,11-15H2,(H,24,27)/p+1/t21-/m0/s1
VTMRHSSBQILPGI-NRFANRHFSA-O
CSID:6293040, http://www.chemspider.com/Chemical-Structure.6293040.html (accessed 07:06, Jun 13, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.61 (Adapted Stein & Brown method) Melting Pt (deg C): 236.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-009 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): 8.513 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.035E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -16.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5856 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6360 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1553 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4392 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): 1.76E-007 Pa (1.32E-009 mm Hg) Log Koa (Koawin est ): 20.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17 Octanol/air (Koa) model: 3.14E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.7344 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.885E+004 Log Koc: 4.949 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 = 1.719 (BCF = 52.35) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.32E+015 hours (1.8E+014 days) Half-Life from Model Lake : 4.713E+016 hours (1.964E+015 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 5.53e-010 1.37 1000 Water 6.05 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.245 3.89e+004 0 Persistence Time: 6.87e+003 hr
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