Try beta.chemspider
Methyl 3-(4-aminophenoxy)-2-thiophenecarboxylate
COC(=O)c1c(ccs1)Oc2ccc(cc2)N
InChI=1S/C12H11NO3S/c1-15-12(14)11-10(6-7-17-11)16-9-4-2-8(13)3-5-9/h2-7H,13H2,1H3
QBMUTHMQUMANOV-UHFFFAOYSA-N
CSID:2044390, http://www.chemspider.com/Chemical-Structure.2044390.html (accessed 23:51, Apr 28, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.37 (Adapted Stein & Brown method) Melting Pt (deg C): 138.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-006 (Modified Grain method) Subcooled liquid VP: 2.48E-005 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): 517.9 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1475.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.134E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -8.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7012 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5954 (weeks-months) Biowin4 (Primary Survey Model) : 3.6858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4015 Biowin6 (MITI Non-Linear Model): 0.1997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2560 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): 0.00331 Pa (2.48E-005 mm Hg) Log Koa (Koawin est ): 10.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000907 Octanol/air (Koa) model: 0.00366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0317 Mackay model : 0.0677 Octanol/air (Koa) model: 0.227 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5904 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180.3 Log Koc: 2.256 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.800 (BCF = 6.31) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.332E+006 hours (2.638E+005 days) Half-Life from Model Lake : 6.907E+007 hours (2.878E+006 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.00146 2.22 1000 Water 24 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.38e+003 hr
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