Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1S)-N-{2-[(5-Chloro-2-methoxyphenyl)amino]-2-oxoethyl}-1-(4-fluorophenyl)-2-methyl-1-propanaminium
Clc1cc(c(OC)cc1)NC(=O)C[NH2+][C@H](c2ccc(F)cc2)C(C)C
InChI=1S/C19H22ClFN2O2/c1-12(2)19(13-4-7-15(21)8-5-13)22-11-18(24)23-16-10-14(20)6-9-17(16)25-3/h4-10,12,19,22H,11H2,1-3H3,(H,23,24)/p+1/t19-/m0/s1
XPZOGBSQVHPWHY-IBGZPJMESA-O
CSID:7423027, http://www.chemspider.com/Chemical-Structure.7423027.html (accessed 05:53, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.89 (Adapted Stein & Brown method) Melting Pt (deg C): 205.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-010 (Modified Grain method) Subcooled liquid VP: 7E-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): 2.393 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -10.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0773 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6915 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0532 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7923 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): 9.33E-006 Pa (7E-008 mm Hg) Log Koa (Koawin est ): 14.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.321 Octanol/air (Koa) model: 173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.7513 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.963E+004 Log Koc: 4.472 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 = 2.296 (BCF = 197.8) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 2.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.157E+009 hours (1.732E+008 days) Half-Life from Model Lake : 4.535E+010 hours (1.89E+009 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 8.3e-006 2.43 1000 Water 4.17 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.33 3.89e+004 0 Persistence Time: 8.02e+003 hr
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