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1-[5-(4-Morpholinylsulfonyl)-2-thienyl]methanamine
c1cc(sc1CN)S(=O)(=O)N2CCOCC2
InChI=1S/C9H14N2O3S2/c10-7-8-1-2-9(15-8)16(12,13)11-3-5-14-6-4-11/h1-2H,3-7,10H2
BSEDTVGOTNKFAG-UHFFFAOYSA-N
CSID:10824725, http://www.chemspider.com/Chemical-Structure.10824725.html (accessed 03:29, Jul 5, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.03 (Adapted Stein & Brown method) Melting Pt (deg C): 165.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-007 (Modified Grain method) Subcooled liquid VP: 8.3E-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): 4.912e+005 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1092e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.066E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -10.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4291 Biowin2 (Non-Linear Model) : 0.0458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6352 (weeks-months) Biowin4 (Primary Survey Model) : 3.5028 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0061 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0779 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): 0.00111 Pa (8.3E-006 mm Hg) Log Koa (Koawin est ): 10.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00271 Octanol/air (Koa) model: 0.00254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0892 Mackay model : 0.178 Octanol/air (Koa) model: 0.169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.5680 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 141.3 Log Koc: 2.150 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: -0.44 (estimated) Volatilization from Water: Henry LC: 8.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+009 hours (4.594E+007 days) Half-Life from Model Lake : 1.203E+010 hours (5.012E+008 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 1.35e-005 2.34 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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