Try beta.chemspider
2-(4,5,6,7-Tetrahydro-1-benzothiophen-3-yl)ethanamine
c1c(c2c(s1)CCCC2)CCN
InChI=1S/C10H15NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h7H,1-6,11H2
QWZNRJVGYXLBCJ-UHFFFAOYSA-N
CSID:5057007, http://www.chemspider.com/Chemical-Structure.5057007.html (accessed 12:22, Apr 24, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.87 (Adapted Stein & Brown method) Melting Pt (deg C): 83.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000832 (Modified Grain method) Subcooled liquid VP: 0.003 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): 769 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 701.16 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 : 4.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -4.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9791 Biowin2 (Non-Linear Model) : 0.9636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5984 (weeks-months) Biowin4 (Primary Survey Model) : 3.4239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1361 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3385 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): 0.4 Pa (0.003 mm Hg) Log Koa (Koawin est ): 8.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-006 Octanol/air (Koa) model: 3.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000271 Mackay model : 0.0006 Octanol/air (Koa) model: 0.00256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1056 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.756 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4410 Log Koc: 3.644 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 = 1.876 (BCF = 75.1) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 4.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1887 hours (78.64 days) Half-Life from Model Lake : 2.07E+004 hours (862.6 days) Removal In Wastewater Treatment: Total removal: 10.06 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.147 3.51 1000 Water 18.2 900 1000 Soil 80.7 1.8e+003 1000 Sediment 0.926 8.1e+003 0 Persistence Time: 1.06e+003 hr
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