Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-[(2S)-1-(3,4-Dihydro-1(2H)-quinolinyl)-1-oxo-2-propanyl]-4-(2-methoxyphenyl)piperazin-1-ium
C[C@@H](C(=O)N1CCCc2c1cccc2)[NH+]3CCN(CC3)c4ccccc4OC
InChI=1S/C23H29N3O2/c1-18(23(27)26-13-7-9-19-8-3-4-10-20(19)26)24-14-16-25(17-15-24)21-11-5-6-12-22(21)28-2/h3-6,8,10-12,18H,7,9,13-17H2,1-2H3/p+1/t18-/m0/s1
SYPWMKNEKCIFTE-SFHVURJKSA-O
CSID:1823219, http://www.chemspider.com/Chemical-Structure.1823219.html (accessed 13:56, Jun 14, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.06 (Adapted Stein & Brown method) Melting Pt (deg C): 212.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 2.984 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.635E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -11.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5531 Biowin2 (Non-Linear Model) : 0.2126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6637 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9382 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1861 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6338 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 15.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 650 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.7979 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.230 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.392E+004 Log Koc: 4.924 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 = 2.129 (BCF = 134.6) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 4.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.64E+010 hours (1.1E+009 days) Half-Life from Model Lake : 2.88E+011 hours (1.2E+010 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 3.5e-006 0.941 1000 Water 4.48 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.782 3.89e+004 0 Persistence Time: 7.8e+003 hr
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