Try beta.chemspider
1-(Butylsulfonyl)piperazine
CCCCS(=O)(=O)N1CCNCC1
InChI=1S/C8H18N2O2S/c1-2-3-8-13(11,12)10-6-4-9-5-7-10/h9H,2-8H2,1H3
GHWABFFIFVLMOJ-UHFFFAOYSA-N
CSID:11853900, http://www.chemspider.com/Chemical-Structure.11853900.html (accessed 02:25, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.96 (Adapted Stein & Brown method) Melting Pt (deg C): 120.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-005 (Modified Grain method) Subcooled liquid VP: 0.000414 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): 1.706e+005 log Kow used: 0.45 (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 : 3.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.479E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -6.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9116 Biowin2 (Non-Linear Model) : 0.9540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0660 (weeks ) Biowin4 (Primary Survey Model) : 3.8624 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3592 Biowin6 (MITI Non-Linear Model): 0.1884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2140 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): 0.0552 Pa (0.000414 mm Hg) Log Koa (Koawin est ): 7.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E-005 Octanol/air (Koa) model: 5.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00196 Mackay model : 0.00433 Octanol/air (Koa) model: 0.000429 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.4260 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.093 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 320 Log Koc: 2.505 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: 0.45 (estimated) Volatilization from Water: Henry LC: 3.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.67E+005 hours (1.112E+004 days) Half-Life from Model Lake : 2.913E+006 hours (1.214E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0585 2.19 1000 Water 39.3 360 1000 Soil 60.6 720 1000 Sediment 0.0738 3.24e+003 0 Persistence Time: 520 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight