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N-Methyl-2-(3-thienyl)ethanamine
CNCCc1ccsc1
InChI=1S/C7H11NS/c1-8-4-2-7-3-5-9-6-7/h3,5-6,8H,2,4H2,1H3
SATDVGXJBKLPOT-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.62 (Adapted Stein & Brown method) Melting Pt (deg C): 27.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.131 (Modified Grain method) Subcooled liquid VP: 0.137 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): 2.233e+004 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20783 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 : 9.69E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -4.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8888 Biowin2 (Non-Linear Model) : 0.9364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8367 (weeks ) Biowin4 (Primary Survey Model) : 3.6187 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3440 Biowin6 (MITI Non-Linear Model): 0.2402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5517 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): 18.3 Pa (0.137 mm Hg) Log Koa (Koawin est ): 6.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-007 Octanol/air (Koa) model: 4.39E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.93E-006 Mackay model : 1.31E-005 Octanol/air (Koa) model: 3.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.7783 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.286 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 539 Log Koc: 2.732 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 = 0.722 (BCF = 5.27) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 9.69E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 719.3 hours (29.97 days) Half-Life from Model Lake : 7946 hours (331.1 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.305 2.57 1000 Water 33.8 360 1000 Soil 65.8 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 404 hr
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