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N,N-Dimethyl-3-(methylsulfanyl)-2-thiophenamine
CN(C)c1c(ccs1)SC
InChI=1S/C7H11NS2/c1-8(2)7-6(9-3)4-5-10-7/h4-5H,1-3H3
XJTDRIHBCDHABF-UHFFFAOYSA-N
CSID:2630522, http://www.chemspider.com/Chemical-Structure.2630522.html (accessed 00:13, Jul 9, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.45 (Adapted Stein & Brown method) Melting Pt (deg C): 50.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0131 (Modified Grain method) Subcooled liquid VP: 0.0223 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): 363.1 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2234.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.226E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -4.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4598 Biowin2 (Non-Linear Model) : 0.1578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5614 (weeks-months) Biowin4 (Primary Survey Model) : 3.3097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1294 Biowin6 (MITI Non-Linear Model): 0.0466 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6683 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): 2.97 Pa (0.0223 mm Hg) Log Koa (Koawin est ): 6.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-006 Octanol/air (Koa) model: 1.72E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.64E-005 Mackay model : 8.07E-005 Octanol/air (Koa) model: 0.000137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2495 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 133.5 Log Koc: 2.125 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 = 1.296 (BCF = 19.75) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 568.1 hours (23.67 days) Half-Life from Model Lake : 6307 hours (262.8 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.124 2.46 1000 Water 22.4 900 1000 Soil 77.3 1.8e+003 1000 Sediment 0.217 8.1e+003 0 Persistence Time: 947 hr
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