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3-Amino-2-(sec-butoxycarbonyl)-4,6-dimethylthieno[2,3-b]pyridin-7-ium
CCC(C)OC(=O)c1c(c2c(cc([nH+]c2s1)C)C)N
InChI=1S/C14H18N2O2S/c1-5-9(4)18-14(17)12-11(15)10-7(2)6-8(3)16-13(10)19-12/h6,9H,5,15H2,1-4H3/p+1
XDMUQPNLTXRFKP-UHFFFAOYSA-O
CSID:3814835, http://www.chemspider.com/Chemical-Structure.3814835.html (accessed 15:09, May 21, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.52 (Adapted Stein & Brown method) Melting Pt (deg C): 170.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-007 (Modified Grain method) Subcooled liquid VP: 4.36E-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): 21.45 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2479.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.339E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -10.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6648 Biowin2 (Non-Linear Model) : 0.9155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4396 (weeks-months) Biowin4 (Primary Survey Model) : 3.4296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1607 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4079 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): 0.000581 Pa (4.36E-006 mm Hg) Log Koa (Koawin est ): 13.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00516 Octanol/air (Koa) model: 5.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.292 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.5733 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.162E+004 Log Koc: 4.065 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.958E-002 L/mol-sec Kb Half-Life at pH 8: 1.122 years Kb Half-Life at pH 7: 11.217 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.899 (BCF = 79.26) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 2.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.02E+008 hours (1.675E+007 days) Half-Life from Model Lake : 4.385E+009 hours (1.827E+008 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 2.25e-005 1.25 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.645 8.1e+003 0 Persistence Time: 1.83e+003 hr
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