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4-{4-[(2-Oxo-2-{[2-(phenylsulfanyl)ethyl]amino}ethoxy)carbonyl]benzyl}morpholin-4-ium
O=C(NCCSc1ccccc1)COC(=O)c2ccc(cc2)C[NH+]3CCOCC3
InChI=1S/C22H26N2O4S/c25-21(23-10-15-29-20-4-2-1-3-5-20)17-28-22(26)19-8-6-18(7-9-19)16-24-11-13-27-14-12-24/h1-9H,10-17H2,(H,23,25)/p+1
FAOUZJKNHITSIX-UHFFFAOYSA-O
CSID:7246915, http://www.chemspider.com/Chemical-Structure.7246915.html (accessed 07:09, May 16, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.18 (Adapted Stein & Brown method) Melting Pt (deg C): 249.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-013 (Modified Grain method) Subcooled liquid VP: 2.57E-010 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): 21.4 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1450 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -16.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5100 Biowin2 (Non-Linear Model) : 0.5100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1277 (months ) Biowin4 (Primary Survey Model) : 3.3912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1114 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9422 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): 3.43E-008 Pa (2.57E-010 mm Hg) Log Koa (Koawin est ): 18.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.5 Octanol/air (Koa) model: 1.82E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.9339 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.97E+004 Log Koc: 4.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.741E-002 L/mol-sec Kb Half-Life at pH 8: 82.354 days Kb Half-Life at pH 7: 2.255 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.162 (BCF = 14.53) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 8.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+015 hours (5.709E+013 days) Half-Life from Model Lake : 1.495E+016 hours (6.228E+014 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 3.01e-008 1.4 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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