Try beta.chemspider
1-(Adamantan-1-yl)-1H-1,2,4-triazole
c1ncn(n1)C23CC4CC(C2)CC(C4)C3
InChI=1S/C12H17N3/c1-9-2-11-3-10(1)5-12(4-9,6-11)15-8-13-7-14-15/h7-11H,1-6H2
ZBBZETXZKFHHLA-UHFFFAOYSA-N
CSID:136827, http://www.chemspider.com/Chemical-Structure.136827.html (accessed 03:31, Apr 27, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.26 (Adapted Stein & Brown method) Melting Pt (deg C): 103.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000431 (Modified Grain method) Subcooled liquid VP: 0.00251 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): 154.2 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.476E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -2.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4668 Biowin2 (Non-Linear Model) : 0.1678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5378 (weeks-months) Biowin4 (Primary Survey Model) : 3.4010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3471 Biowin6 (MITI Non-Linear Model): 0.1580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2907 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): 0.335 Pa (0.00251 mm Hg) Log Koa (Koawin est ): 5.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-006 Octanol/air (Koa) model: 1.19E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000324 Mackay model : 0.000717 Octanol/air (Koa) model: 9.51E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4085 E-12 cm3/molecule-sec Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00052 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.36E+004 Log Koc: 4.526 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 = 1.497 (BCF = 31.37) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 3.58E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.77 hours (1.032 days) Half-Life from Model Lake : 389.8 hours (16.24 days) Removal In Wastewater Treatment: Total removal: 6.40 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.43 percent Total to Air: 1.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.698 13.2 1000 Water 18.6 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.305 8.1e+003 0 Persistence Time: 931 hr
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