Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-[(2R)-1-(4-Isobutylphenyl)-1-oxo-2-propanyl]-4-[5-(trifluoromethyl)-2-pyridiniumyl]piperazin-1-ium
FC(F)(F)c1ccc([nH+]c1)N2CC[NH+](CC2)[C@@H](C(=O)c3ccc(cc3)CC(C)C)C
InChI=1S/C23H28F3N3O/c1-16(2)14-18-4-6-19(7-5-18)22(30)17(3)28-10-12-29(13-11-28)21-9-8-20(15-27-21)23(24,25)26/h4-9,15-17H,10-14H2,1-3H3/p+2/t17-/m1/s1
LQLKKXZJZVVRIS-QGZVFWFLSA-P
CSID:5525812, http://www.chemspider.com/Chemical-Structure.5525812.html (accessed 23:44, Jul 6, 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.47 (Adapted Stein & Brown method) Melting Pt (deg C): 189.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-009 (Modified Grain method) Subcooled liquid VP: 4.52E-007 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): 0.1348 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 131.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.460E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -9.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4762 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9381 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2826 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5885 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9047 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): 6.03E-005 Pa (4.52E-007 mm Hg) Log Koa (Koawin est ): 16.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0498 Octanol/air (Koa) model: 3.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.643 Mackay model : 0.799 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6742 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.161E+005 Log Koc: 5.500 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 = 3.187 (BCF = 1539) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 2.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.648E+008 hours (1.937E+007 days) Half-Life from Model Lake : 5.07E+009 hours (2.113E+008 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 9.15e-006 3.63 1000 Water 1.05 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 40.2 3.89e+004 0 Persistence Time: 1.34e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight