Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-[(4-Ethoxyphenyl)sulfonyl]-1-[(2S)-1-(ethylamino)-1-oxo-2-propanyl]piperazin-1-ium
O=S(=O)(c1ccc(OCC)cc1)N2CC[NH+]([C@H](C(=O)NCC)C)CC2
InChI=1S/C17H27N3O4S/c1-4-18-17(21)14(3)19-10-12-20(13-11-19)25(22,23)16-8-6-15(7-9-16)24-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1
HJSONYAMRYJOIH-AWEZNQCLSA-O
CSID:6982507, http://www.chemspider.com/Chemical-Structure.6982507.html (accessed 18:32, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.29 (Adapted Stein & Brown method) Melting Pt (deg C): 228.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-011 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 681.2 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -13.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.6175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0155 (months ) Biowin4 (Primary Survey Model) : 3.3092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0111 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8430 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): 5.21E-007 Pa (3.91E-009 mm Hg) Log Koa (Koawin est ): 14.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75 Octanol/air (Koa) model: 105 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 = 143.0656 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7061 Log Koc: 3.849 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 = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 5.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+012 hours (8.62E+010 days) Half-Life from Model Lake : 2.257E+013 hours (9.403E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.98e-006 1.79 1000 Water 43.5 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.28e+003 hr
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