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1-{2-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl}-4-methylpyridinium
N#Cc1c3c(sc1NC(=O)C[n+]2ccc(cc2)C)CCCC3
InChI=1S/C17H17N3OS/c1-12-6-8-20(9-7-12)11-16(21)19-17-14(10-18)13-4-2-3-5-15(13)22-17/h6-9H,2-5,11H2,1H3/p+1
YEUSDVPOBQQSRC-UHFFFAOYSA-O
CSID:7119617, http://www.chemspider.com/Chemical-Structure.7119617.html (accessed 22:52, May 14, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.82 (Adapted Stein & Brown method) Melting Pt (deg C): 220.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-011 (Modified Grain method) Subcooled liquid VP: 9.69E-009 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): 35.46 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.042E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -9.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1706 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2973 (weeks-months) Biowin4 (Primary Survey Model) : 3.4687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1837 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9393 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): 1.29E-006 Pa (9.69E-009 mm Hg) Log Koa (Koawin est ): 11.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32 Octanol/air (Koa) model: 0.236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6021 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.893E+004 Log Koc: 4.461 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 = 1.285 (BCF = 19.28) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 9.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.07E+008 hours (4.459E+006 days) Half-Life from Model Lake : 1.167E+009 hours (4.864E+007 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.00901 1.38 1000 Water 16.2 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.53e+003 hr
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