Try beta.chemspider
4-(4-Cyclohexyl-1-piperazinyl)tetrazolo[1,5-a]quinoxaline
c1ccc2c(c1)nc(c3n2nnn3)N4CCN(CC4)C5CCCCC5
InChI=1S/C18H23N7/c1-2-6-14(7-3-1)23-10-12-24(13-11-23)17-18-20-21-22-25(18)16-9-5-4-8-15(16)19-17/h4-5,8-9,14H,1-3,6-7,10-13H2
BMCCOVHVNSTSPN-UHFFFAOYSA-N
CSID:2489295, http://www.chemspider.com/Chemical-Structure.2489295.html (accessed 05:40, Jul 4, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.56 (Adapted Stein & Brown method) Melting Pt (deg C): 208.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-010 (Modified Grain method) Subcooled liquid VP: 4.75E-008 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): 1.608 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2533e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.497E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1764 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9439 (months ) Biowin4 (Primary Survey Model) : 2.7849 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2385 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7360 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): 6.33E-006 Pa (4.75E-008 mm Hg) Log Koa (Koawin est ): 17.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.474 Octanol/air (Koa) model: 7.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.0971 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.446 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.557E+004 Log Koc: 4.932 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 = 2.509 (BCF = 323) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.604E+011 hours (3.585E+010 days) Half-Life from Model Lake : 9.386E+012 hours (3.911E+011 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 1.53e-007 0.748 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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