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1-Cyclooctyl-1,2-dihydro-5H-tetrazole-5-thione
S=C1/N=N\NN1C2CCCCCCC2
InChI=1S/C9H16N4S/c14-9-10-11-12-13(9)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,12,14)
XVBAYIKYIJKVRZ-UHFFFAOYSA-N
CSID:7124259, http://www.chemspider.com/Chemical-Structure.7124259.html (accessed 06:21, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.28 (Adapted Stein & Brown method) Melting Pt (deg C): 168.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 6.77 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 212.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.025E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -4.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6465 Biowin2 (Non-Linear Model) : 0.4985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months) Biowin4 (Primary Survey Model) : 3.5414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1419 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0354 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): 0.000589 Pa (4.42E-006 mm Hg) Log Koa (Koawin est ): 8.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00509 Octanol/air (Koa) model: 7.67E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.0061 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.1871 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.281 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.39 Log Koc: 1.330 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 = 2.678 (BCF = 476.7) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.92E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 445.8 hours (18.58 days) Half-Life from Model Lake : 4986 hours (207.7 days) Removal In Wastewater Treatment: Total removal: 50.17 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.65 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.1 2.56 1000 Water 15.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 9.04 8.1e+003 0 Persistence Time: 1.17e+003 hr
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