Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-{(2S)-1-[(2-Isopropyl-6-methylphenyl)amino]-1-oxo-2-propanyl}-4-(phenylsulfonyl)piperazin-1-ium
O=S(=O)(c1ccccc1)N3CC[NH+]([C@H](C(=O)Nc2c(cccc2C(C)C)C)C)CC3
InChI=1S/C23H31N3O3S/c1-17(2)21-12-8-9-18(3)22(21)24-23(27)19(4)25-13-15-26(16-14-25)30(28,29)20-10-6-5-7-11-20/h5-12,17,19H,13-16H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1
XPEJAAOIUHSBAE-IBGZPJMESA-O
CSID:6986656, http://www.chemspider.com/Chemical-Structure.6986656.html (accessed 18:25, Jun 1, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.39 (Adapted Stein & Brown method) Melting Pt (deg C): 258.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-013 (Modified Grain method) Subcooled liquid VP: 8.13E-011 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): 12.14 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -12.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7854 Biowin2 (Non-Linear Model) : 0.5818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8132 (months ) Biowin4 (Primary Survey Model) : 3.0132 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3971 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6897 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): 1.08E-008 Pa (8.13E-011 mm Hg) Log Koa (Koawin est ): 15.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 277 Octanol/air (Koa) model: 851 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 = 143.9418 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 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 : 1.179E+005 Log Koc: 5.072 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 = 1.299 (BCF = 19.92) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 2.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.318E+011 hours (1.799E+010 days) Half-Life from Model Lake : 4.711E+012 hours (1.963E+011 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.000301 1.78 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.142 1.3e+004 0 Persistence Time: 2.44e+003 hr
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