Try beta.chemspider
4-{4-[(3,4-Dichlorobenzyl)oxy]phenyl}-1,3-thiazol-2-amine
c1cc(ccc1c2csc(n2)N)OCc3ccc(c(c3)Cl)Cl
InChI=1S/C16H12Cl2N2OS/c17-13-6-1-10(7-14(13)18)8-21-12-4-2-11(3-5-12)15-9-22-16(19)20-15/h1-7,9H,8H2,(H2,19,20)
URKCZGXGRQONQI-UHFFFAOYSA-N
CSID:2080078, http://www.chemspider.com/Chemical-Structure.2080078.html (accessed 03:29, Jul 2, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.66 (Adapted Stein & Brown method) Melting Pt (deg C): 204.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-010 (Modified Grain method) Subcooled liquid VP: 7.09E-008 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): 0.08796 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.640E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -10.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1136 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8167 (months ) Biowin4 (Primary Survey Model) : 2.9790 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2729 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8390 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): 9.45E-006 Pa (7.09E-008 mm Hg) Log Koa (Koawin est ): 16.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.317 Octanol/air (Koa) model: 1.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0396 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.929 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.032E+004 Log Koc: 4.847 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 = 3.664 (BCF = 4615) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 2.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.019E+009 hours (1.675E+008 days) Half-Life from Model Lake : 4.385E+010 hours (1.827E+009 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 1.44e-005 9.86 1000 Water 3.39 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 4.62e+003 hr
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