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4-(1-Piperidinylsulfonyl)piperazin-1-ium
O=S(=O)(N1CCCCC1)N2CC[NH2+]CC2
InChI=1S/C9H19N3O2S/c13-15(14,11-6-2-1-3-7-11)12-8-4-10-5-9-12/h10H,1-9H2/p+1
DRAVEXQQEXRRDS-UHFFFAOYSA-O
CSID:5337394, http://www.chemspider.com/Chemical-Structure.5337394.html (accessed 18:52, Jul 6, 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) = 0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.48 (Adapted Stein & Brown method) Melting Pt (deg C): 146.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-006 (Modified Grain method) Subcooled liquid VP: 6.31E-005 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): 8105 log Kow used: 0.30 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.379E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.30 (KowWin est) Log Kaw used: -8.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7903 Biowin2 (Non-Linear Model) : 0.6911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7080 (weeks-months) Biowin4 (Primary Survey Model) : 3.5544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2288 Biowin6 (MITI Non-Linear Model): 0.0858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0667 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): 0.00841 Pa (6.31E-005 mm Hg) Log Koa (Koawin est ): 8.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000357 Octanol/air (Koa) model: 0.000119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0277 Octanol/air (Koa) model: 0.0094 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3433 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 648.8 Log Koc: 2.812 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: 0.30 (estimated) Volatilization from Water: Henry LC: 1.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.855E+006 hours (3.689E+005 days) Half-Life from Model Lake : 9.66E+007 hours (4.025E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0014 1.95 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 985 hr
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