Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(2R,4R)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl]-2-(4-fluorophenoxy)ethanone
C[C@@H]1C[C@H](c2ccccc2N1C(=O)COc3ccc(cc3)F)Nc4ccccc4
InChI=1S/C24H23FN2O2/c1-17-15-22(26-19-7-3-2-4-8-19)21-9-5-6-10-23(21)27(17)24(28)16-29-20-13-11-18(25)12-14-20/h2-14,17,22,26H,15-16H2,1H3/t17-,22-/m1/s1
JQYREBXPZWEONB-VGOFRKELSA-N
CSID:911543, http://www.chemspider.com/Chemical-Structure.911543.html (accessed 10:06, Apr 23, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.83 (Adapted Stein & Brown method) Melting Pt (deg C): 217.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 1.044 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.791E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -11.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0119 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7041 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0889 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9551 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): 2.07E-006 Pa (1.55E-008 mm Hg) Log Koa (Koawin est ): 15.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45 Octanol/air (Koa) model: 368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.6865 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.250 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.451E+005 Log Koc: 5.648 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 = 2.480 (BCF = 301.7) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 2.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.259E+009 hours (2.191E+008 days) Half-Life from Model Lake : 5.737E+010 hours (2.39E+009 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 3.02e-005 2.5 1000 Water 3.93 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.37 3.89e+004 0 Persistence Time: 8.22e+003 hr
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