3-(Adamantan-1-yl)-6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CC1Cn2c(nnc2S1)C34CC5CC(C3)CC(C5)C4
InChI=1S/C15H21N3S/c1-9-8-18-13(16-17-14(18)19-9)15-5-10-2-11(6-15)4-12(3-10)7-15/h9-12H,2-8H2,1H3
AVSGXPHSEGFVCN-UHFFFAOYSA-N
CSID:2246357, http://www.chemspider.com/Chemical-Structure.2246357.html (accessed 02:00, Apr 20, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.38 (Adapted Stein & Brown method) Melting Pt (deg C): 152.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-006 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 1.234 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.431E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -4.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4325 Biowin2 (Non-Linear Model) : 0.0675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3784 (weeks-months) Biowin4 (Primary Survey Model) : 3.2969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1487 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2600 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): 0.00575 Pa (4.31E-005 mm Hg) Log Koa (Koawin est ): 9.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000522 Octanol/air (Koa) model: 0.000631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0185 Mackay model : 0.0401 Octanol/air (Koa) model: 0.0481 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2230 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.344E+005 Log Koc: 5.524 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 = 3.032 (BCF = 1078) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 6.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1443 hours (60.14 days) Half-Life from Model Lake : 1.588E+004 hours (661.8 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.74 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.241 7.97 1000 Water 12.7 900 1000 Soil 66.1 1.8e+003 1000 Sediment 20.9 8.1e+003 0 Persistence Time: 1.36e+003 hr
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