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5-(Adamantan-1-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCn1c(n[nH]c1=S)C23CC4CC(C2)CC(C4)C3
InChI=1S/C14H21N3S/c1-2-17-12(15-16-13(17)18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,16,18)
ZVCRUHHERRHVBC-UHFFFAOYSA-N
CSID:2298497, http://www.chemspider.com/Chemical-Structure.2298497.html (accessed 23:10, Jul 6, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.47 (Adapted Stein & Brown method) Melting Pt (deg C): 184.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 8.96E-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): 0.9411 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.181E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -4.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6484 Biowin2 (Non-Linear Model) : 0.5588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3508 (weeks-months) Biowin4 (Primary Survey Model) : 3.5197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3283 Biowin6 (MITI Non-Linear Model): 0.0900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7213 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): 0.000119 Pa (8.96E-007 mm Hg) Log Koa (Koawin est ): 9.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0251 Octanol/air (Koa) model: 0.000526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.476 Mackay model : 0.668 Octanol/air (Koa) model: 0.0404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.1620 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7952 Log Koc: 3.900 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 = 3.200 (BCF = 1585) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 1.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 727 hours (30.29 days) Half-Life from Model Lake : 8067 hours (336.1 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.82 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 0.05 1.63 1000 Water 11 900 1000 Soil 60.4 1.8e+003 1000 Sediment 28.6 8.1e+003 0 Persistence Time: 1.48e+003 hr
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