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2-[4-(Tetrazolo[1,5-b]pyridazin-6-ylamino)-1-piperidinyl]acetamide
c1cc2nnnn2nc1NC3CCN(CC3)CC(=O)N
InChI=1S/C11H16N8O/c12-9(20)7-18-5-3-8(4-6-18)13-10-1-2-11-14-16-17-19(11)15-10/h1-2,8H,3-7H2,(H2,12,20)(H,13,15)
JECBVRVYOOGVNI-UHFFFAOYSA-N
CSID:11752352, http://www.chemspider.com/Chemical-Structure.11752352.html (accessed 20:05, 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) = -1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.30 (Adapted Stein & Brown method) Melting Pt (deg C): 205.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-010 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 1.638e+004 log Kow used: -1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.873E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.52 (KowWin est) Log Kaw used: -19.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3871 Biowin2 (Non-Linear Model) : 0.0868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1446 (months ) Biowin4 (Primary Survey Model) : 3.2581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0686 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6899 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): 9.11E-006 Pa (6.83E-008 mm Hg) Log Koa (Koawin est ): 17.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.329 Octanol/air (Koa) model: 1.01E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.8822 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3236 Log Koc: 3.510 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: -1.52 (estimated) Volatilization from Water: Henry LC: 1.8E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.407E+017 hours (2.253E+016 days) Half-Life from Model Lake : 5.898E+018 hours (2.458E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.9e-013 1.74 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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