2-(Adamantan-1-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide
c1nncn1NC(=O)CC23CC4CC(C2)CC(C4)C3
InChI=1S/C14H20N4O/c19-13(17-18-8-15-16-9-18)7-14-4-10-1-11(5-14)3-12(2-10)6-14/h8-12H,1-7H2,(H,17,19)
BAQKYWBIXFKGSM-UHFFFAOYSA-N
CSID:2243597, http://www.chemspider.com/Chemical-Structure.2243597.html (accessed 00:18, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.05 (Adapted Stein & Brown method) Melting Pt (deg C): 175.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-008 (Modified Grain method) Subcooled liquid VP: 2.55E-006 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): 490.9 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 831.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.850E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -9.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4397 Biowin2 (Non-Linear Model) : 0.0823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4117 (weeks-months) Biowin4 (Primary Survey Model) : 3.3187 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2268 Biowin6 (MITI Non-Linear Model): 0.0526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2647 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): 0.00034 Pa (2.55E-006 mm Hg) Log Koa (Koawin est ): 11.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00882 Octanol/air (Koa) model: 0.0486 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.414 Octanol/air (Koa) model: 0.796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2702 E-12 cm3/molecule-sec Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.332 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.102E+004 Log Koc: 4.708 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 = 0.765 (BCF = 5.826) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 9.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.64E+007 hours (4.016E+006 days) Half-Life from Model Lake : 1.052E+009 hours (4.382E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.000138 12.7 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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