Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1N)CC(CC2)C
InChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
WSOISFMHBFFWRQ-UHFFFAOYSA-N
CSID:2068440, http://www.chemspider.com/Chemical-Structure.2068440.html (accessed 12:46, Apr 19, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.94 (Adapted Stein & Brown method) Melting Pt (deg C): 122.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-005 (Modified Grain method) Subcooled liquid VP: 0.000228 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): 534.6 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.437E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -4.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9616 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8349 (weeks ) Biowin4 (Primary Survey Model) : 3.7747 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4990 Biowin6 (MITI Non-Linear Model): 0.2362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7315 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): 0.0304 Pa (0.000228 mm Hg) Log Koa (Koawin est ): 7.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-005 Octanol/air (Koa) model: 5.79E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00355 Mackay model : 0.00783 Octanol/air (Koa) model: 0.000463 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.3097 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1176 Log Koc: 3.070 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.746 (BCF = 55.7) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.57E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 578.5 hours (24.1 days) Half-Life from Model Lake : 6441 hours (268.4 days) Removal In Wastewater Treatment: Total removal: 7.63 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.40 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 1.19 1000 Water 25.1 360 1000 Soil 74.2 720 1000 Sediment 0.591 3.24e+003 0 Persistence Time: 459 hr
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