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Ethyl 3-{[4-(adamantan-1-yl)-1,3-thiazol-2-yl]amino}-3-oxopropanoate
CCOC(=O)CC(=O)Nc1nc(cs1)C23CC4CC(C2)CC(C4)C3
InChI=1S/C18H24N2O3S/c1-2-23-16(22)6-15(21)20-17-19-14(10-24-17)18-7-11-3-12(8-18)5-13(4-11)9-18/h10-13H,2-9H2,1H3,(H,19,20,21)
NEYNDFDTBMDURN-UHFFFAOYSA-N
CSID:2348863, http://www.chemspider.com/Chemical-Structure.2348863.html (accessed 05:27, Jun 13, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.62 (Adapted Stein & Brown method) Melting Pt (deg C): 208.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-010 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 0.9164 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.517E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -12.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7821 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3030 (weeks-months) Biowin4 (Primary Survey Model) : 3.6259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4766 Biowin6 (MITI Non-Linear Model): 0.1451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6189 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): 5.96E-006 Pa (4.47E-008 mm Hg) Log Koa (Koawin est ): 16.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.503 Octanol/air (Koa) model: 1.13E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8009 E-12 cm3/molecule-sec Half-Life = 0.469 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7460 Log Koc: 3.873 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.265E-002 L/mol-sec Kb Half-Life at pH 8: 152.364 days Kb Half-Life at pH 7: 4.171 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.762 (BCF = 577.6) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.506E+010 hours (2.711E+009 days) Half-Life from Model Lake : 7.097E+011 hours (2.957E+010 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 3.26e-006 11.3 1000 Water 10 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.51 8.1e+003 0 Persistence Time: 1.99e+003 hr
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