4-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]benzaldehyde
c1cc(ccc1C=O)c2nc(cs2)C34CC5CC(C3)CC(C5)C4
InChI=1S/C20H21NOS/c22-11-13-1-3-17(4-2-13)19-21-18(12-23-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,11-12,14-16H,5-10H2
BFVSJGUPJFVTFO-UHFFFAOYSA-N
CSID:2079399, http://www.chemspider.com/Chemical-Structure.2079399.html (accessed 00:13, Apr 19, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.44 (Adapted Stein & Brown method) Melting Pt (deg C): 189.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-009 (Modified Grain method) Subcooled liquid VP: 4.79E-007 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): 0.05644 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.847E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -7.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6943 Biowin2 (Non-Linear Model) : 0.9796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2946 (weeks-months) Biowin4 (Primary Survey Model) : 3.4243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4257 Biowin6 (MITI Non-Linear Model): 0.1153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4545 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): 6.39E-005 Pa (4.79E-007 mm Hg) Log Koa (Koawin est ): 13.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.047 Octanol/air (Koa) model: 8.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.629 Mackay model : 0.79 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5055 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.506E+005 Log Koc: 5.399 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 = 3.988 (BCF = 9729) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 8.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+006 hours (4.941E+004 days) Half-Life from Model Lake : 1.294E+007 hours (5.39E+005 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.0103 6.5 1000 Water 3.07 900 1000 Soil 46.1 1.8e+003 1000 Sediment 50.8 8.1e+003 0 Persistence Time: 3.36e+003 hr
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