Try beta.chemspider
1-(Propylsulfonyl)-4-(2-thienylmethyl)piperazine
CCCS(=O)(=O)N1CCN(CC1)Cc2cccs2
InChI=1S/C12H20N2O2S2/c1-2-10-18(15,16)14-7-5-13(6-8-14)11-12-4-3-9-17-12/h3-4,9H,2,5-8,10-11H2,1H3
GBKPVDSPQAQVLJ-UHFFFAOYSA-N
CSID:628093, http://www.chemspider.com/Chemical-Structure.628093.html (accessed 04:31, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.91 (Adapted Stein & Brown method) Melting Pt (deg C): 167.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-007 (Modified Grain method) Subcooled liquid VP: 7.07E-006 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): 5173 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.768E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -8.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4050 Biowin2 (Non-Linear Model) : 0.0352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3070 (weeks-months) Biowin4 (Primary Survey Model) : 3.1436 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0836 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0400 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): 0.000943 Pa (7.07E-006 mm Hg) Log Koa (Koawin est ): 9.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00318 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.203 Octanol/air (Koa) model: 0.0952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.3798 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4824 Log Koc: 3.683 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 = 0.608 (BCF = 4.054) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.342E+006 hours (1.809E+005 days) Half-Life from Model Lake : 4.737E+007 hours (1.974E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.00274 1.7 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.25e+003 hr
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