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N-[5-(3-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(2,6-dimethyl-4-morpholinyl)acetamide
CC1CN(CC(O1)C)CC(=O)Nc2ncc(s2)Cc3cccc(c3)Cl
InChI=1S/C18H22ClN3O2S/c1-12-9-22(10-13(2)24-12)11-17(23)21-18-20-8-16(25-18)7-14-4-3-5-15(19)6-14/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,20,21,23)
GUEVRNQVDIPRBY-UHFFFAOYSA-N
CSID:2638426, http://www.chemspider.com/Chemical-Structure.2638426.html (accessed 00:54, Apr 30, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.27 (Adapted Stein & Brown method) Melting Pt (deg C): 227.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-011 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 2.299 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 389.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.480E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -14.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0965 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7605 (months ) Biowin4 (Primary Survey Model) : 2.9734 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2687 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3594 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): 5.87E-007 Pa (4.4E-009 mm Hg) Log Koa (Koawin est ): 18.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11 Octanol/air (Koa) model: 1.09E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.4910 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.991 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5825 Log Koc: 3.765 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 = 2.229 (BCF = 169.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 3.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.298E+013 hours (1.374E+012 days) Half-Life from Model Lake : 3.598E+014 hours (1.499E+013 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 4.96e-008 1.98 1000 Water 8.74 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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