Methyl (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate
COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
GKTWGGQPFAXNFI-UHFFFAOYSA-N
CSID:2704, http://www.chemspider.com/Chemical-Structure.2704.html (accessed 04:21, Dec 6, 2023)
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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.82 (Adapted Stein & Brown method) Melting Pt (deg C): 158.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-007 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 50.78 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.410E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -7.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4355 Biowin2 (Non-Linear Model) : 0.2418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0919 (months ) Biowin4 (Primary Survey Model) : 3.0905 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0319 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3374 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): 0.000895 Pa (6.71E-006 mm Hg) Log Koa (Koawin est ): 10.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00335 Octanol/air (Koa) model: 0.0179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.212 Octanol/air (Koa) model: 0.589 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8307 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.327E+004 Log Koc: 4.367 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.242 (BCF = 174.6) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.753E+005 hours (1.98E+004 days) Half-Life from Model Lake : 5.185E+006 hours (2.16E+005 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.00992 2.09 1000 Water 9.57 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.56e+003 hr
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