Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(2S,6S)-4-{(1S)-2-[(3-Chloro-4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}-2,6-dimethylmorpholin-4-ium
C[C@H]1C[NH+](C[C@@H](O1)C)[C@@H](c2ccccc2)C(=O)Nc3ccc(c(c3)Cl)OC
InChI=1S/C21H25ClN2O3/c1-14-12-24(13-15(2)27-14)20(16-7-5-4-6-8-16)21(25)23-17-9-10-19(26-3)18(22)11-17/h4-11,14-15,20H,12-13H2,1-3H3,(H,23,25)/p+1/t14-,15-,20-/m0/s1
NDYYQAOEPAKUJA-AVYPCKFXSA-O
CSID:5034447, http://www.chemspider.com/Chemical-Structure.5034447.html (accessed 18:43, May 21, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.17 (Adapted Stein & Brown method) Melting Pt (deg C): 224.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-011 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 0.819 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.880E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -12.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2975 Biowin2 (Non-Linear Model) : 0.0310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7794 (months ) Biowin4 (Primary Survey Model) : 3.1110 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0786 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2002 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): 8.4E-007 Pa (6.3E-009 mm Hg) Log Koa (Koawin est ): 17.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57 Octanol/air (Koa) model: 4.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.3567 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4502 Log Koc: 3.653 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 = 2.583 (BCF = 383) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 2.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.424E+011 hours (1.843E+010 days) Half-Life from Model Lake : 4.826E+012 hours (2.011E+011 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 2.49e-006 1.79 1000 Water 8.12 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.56 1.3e+004 0 Persistence Time: 3e+003 hr
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