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5-[4-(Methylsulfonyl)-1-piperazinyl]-5-oxopentanoic acid
CS(=O)(=O)N1CCN(CC1)C(=O)CCCC(=O)O
InChI=1S/C10H18N2O5S/c1-18(16,17)12-7-5-11(6-8-12)9(13)3-2-4-10(14)15/h2-8H2,1H3,(H,14,15)
FPFUYPQOVJQENH-UHFFFAOYSA-N
CSID:4967527, http://www.chemspider.com/Chemical-Structure.4967527.html (accessed 09:01, Apr 30, 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) = -1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.17 (Adapted Stein & Brown method) Melting Pt (deg C): 188.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 5.46E-007 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): 6962 log Kow used: -1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.576E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.10 (KowWin est) Log Kaw used: -14.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8979 Biowin2 (Non-Linear Model) : 0.9161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8945 (weeks ) Biowin4 (Primary Survey Model) : 4.0372 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4195 Biowin6 (MITI Non-Linear Model): 0.2253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0267 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): 7.28E-005 Pa (5.46E-007 mm Hg) Log Koa (Koawin est ): 13.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0412 Octanol/air (Koa) model: 8.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.598 Mackay model : 0.767 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5728 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.01 Log Koc: 1.079 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: -1.10 (estimated) Volatilization from Water: Henry LC: 5.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.708E+013 hours (7.115E+011 days) Half-Life from Model Lake : 1.863E+014 hours (7.762E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.12e-009 4.79 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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