Try beta.chemspider
2-(4-Methyl-1,3-thiazol-5-yl)ethyl 1-adamantanecarboxylate
Cc1c(scn1)CCOC(=O)C23CC4CC(C2)CC(C4)C3
InChI=1S/C17H23NO2S/c1-11-15(21-10-18-11)2-3-20-16(19)17-7-12-4-13(8-17)6-14(5-12)9-17/h10,12-14H,2-9H2,1H3
GRWCESLBJAJTBF-UHFFFAOYSA-N
CSID:2110912, http://www.chemspider.com/Chemical-Structure.2110912.html (accessed 16:00, May 22, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.77 (Adapted Stein & Brown method) Melting Pt (deg C): 150.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-006 (Modified Grain method) Subcooled liquid VP: 2.05E-005 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): 0.4249 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -6.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7017 Biowin2 (Non-Linear Model) : 0.8986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3026 (weeks-months) Biowin4 (Primary Survey Model) : 3.3455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4139 Biowin6 (MITI Non-Linear Model): 0.1566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4910 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): 0.00273 Pa (2.05E-005 mm Hg) Log Koa (Koawin est ): 11.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 0.0574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0381 Mackay model : 0.0807 Octanol/air (Koa) model: 0.821 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5223 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.234 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.112E+004 Log Koc: 4.709 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.411E-002 L/mol-sec Kb Half-Life at pH 8: 1.556 years Kb Half-Life at pH 7: 15.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.293 (BCF = 1965) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.316E+004 hours (2632 days) Half-Life from Model Lake : 6.892E+005 hours (2.872E+004 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.0698 10.5 1000 Water 7.87 900 1000 Soil 65.1 1.8e+003 1000 Sediment 27 8.1e+003 0 Persistence Time: 2.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight