Try beta.chemspider
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine
C1CCc2nnnn2CC1
InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
CWRVKFFCRWGWCS-UHFFFAOYSA-N
CSID:5704, http://www.chemspider.com/Chemical-Structure.5704.html (accessed 07:43, Apr 26, 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) = 0.87 Log Kow (Exper. database match) = 0.14 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.16 (Adapted Stein & Brown method) Melting Pt (deg C): 66.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0285 (Modified Grain method) MP (exp database): 59.5 deg C Subcooled liquid VP: 0.0597 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): 3169 log Kow used: 0.14 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0022e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.635E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (exp database) Log Kaw used: -3.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7364 Biowin2 (Non-Linear Model) : 0.8353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8190 (weeks ) Biowin4 (Primary Survey Model) : 3.5799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3243 Biowin6 (MITI Non-Linear Model): 0.3449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2342 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): 7.96 Pa (0.0597 mm Hg) Log Koa (Koawin est ): 3.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77E-007 Octanol/air (Koa) model: 5.6E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-005 Mackay model : 3.01E-005 Octanol/air (Koa) model: 4.48E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7853 E-12 cm3/molecule-sec Half-Life = 1.576 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.916 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.19E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1837 Log Koc: 3.264 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 = 0.500 (BCF = 3.162) log Kow used: 0.14 (expkow database) Volatilization from Water: Henry LC: 1.48E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.7 hours (1.988 days) Half-Life from Model Lake : 618.9 hours (25.79 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.35 37.8 1000 Water 46.7 360 1000 Soil 48.9 720 1000 Sediment 0.0866 3.24e+003 0 Persistence Time: 326 hr
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