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1-({2-[Acetyl(2-chloro-4,6-dimethylphenyl)amino]-1,3-thiazol-4-yl}methyl)azocanium
O=C(N(c1nc(cs1)C[NH+]2CCCCCCC2)c3c(cc(cc3Cl)C)C)C
InChI=1S/C21H28ClN3OS/c1-15-11-16(2)20(19(22)12-15)25(17(3)26)21-23-18(14-27-21)13-24-9-7-5-4-6-8-10-24/h11-12,14H,4-10,13H2,1-3H3/p+1
BGLPIXVKISVZKI-UHFFFAOYSA-O
CSID:6919409, http://www.chemspider.com/Chemical-Structure.6919409.html (accessed 13:26, Jul 17, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.68 (Adapted Stein & Brown method) Melting Pt (deg C): 221.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-011 (Modified Grain method) Subcooled liquid VP: 8.7E-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): 0.01936 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.885E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -12.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4861 Biowin2 (Non-Linear Model) : 0.0411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6367 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2573 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1658 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): 1.16E-006 Pa (8.7E-009 mm Hg) Log Koa (Koawin est ): 18.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59 Octanol/air (Koa) model: 3.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.2034 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.545E+005 Log Koc: 5.550 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 = 3.954 (BCF = 9000) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 2.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.811E+010 hours (2.421E+009 days) Half-Life from Model Lake : 6.34E+011 hours (2.642E+010 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 3.17e-006 2.33 1000 Water 1.15 4.32e+003 1000 Soil 60.1 8.64e+003 1000 Sediment 38.8 3.89e+004 0 Persistence Time: 1.31e+004 hr
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