Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-[(2R)-2-{[(4-Chloro-3-methylphenoxy)acetyl]amino}-2-phenylethyl]morpholin-4-ium
Clc3c(cc(OCC(=O)N[C@H](c1ccccc1)C[NH+]2CCOCC2)cc3)C
InChI=1S/C21H25ClN2O3/c1-16-13-18(7-8-19(16)22)27-15-21(25)23-20(17-5-3-2-4-6-17)14-24-9-11-26-12-10-24/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,25)/p+1/t20-/m0/s1
YGBQRADXTFMEAX-FQEVSTJZSA-O
CSID:7438200, http://www.chemspider.com/Chemical-Structure.7438200.html (accessed 18:10, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.90 (Adapted Stein & Brown method) Melting Pt (deg C): 227.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-011 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 7.051 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.068E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -14.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3522 Biowin2 (Non-Linear Model) : 0.0539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7045 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0750 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6002 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): 5.65E-007 Pa (4.24E-009 mm Hg) Log Koa (Koawin est ): 17.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31 Octanol/air (Koa) model: 3.96E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2122 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.404E+004 Log Koc: 4.381 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 = 1.740 (BCF = 54.98) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.154E+012 hours (2.148E+011 days) Half-Life from Model Lake : 5.623E+013 hours (2.343E+012 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 1.38e-007 1.34 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
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