Try beta.chemspider
- 2 of 2 defined stereocentres
2-(2-Furyl)-5-[(7S,9aS)-7-(1H-imidazol-1-ylmethyl)octahydro-2H-pyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
C1C[C@H]2CN(CCN2C[C@H]1CN3C=CN=C3)C4=NC5=NC(=NN5C(=N4)N)C6=CC=CO6
InChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1
PJAYVTJZMSGLEZ-CABCVRRESA-N
CSID:9329475, http://www.chemspider.com/Chemical-Structure.9329475.html (accessed 08:53, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.24 (Adapted Stein & Brown method) Melting Pt (deg C): 279.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-015 (Modified Grain method) Subcooled liquid VP: 5.08E-012 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): 71.2 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 585.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Triazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.014E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -16.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0969 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6254 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5567 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6242 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7792 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): 6.77E-010 Pa (5.08E-012 mm Hg) Log Koa (Koawin est ): 19.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43E+003 Octanol/air (Koa) model: 5.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.5460 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.041 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.358E+007 Log Koc: 7.133 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 = 1.247 (BCF = 17.66) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.154E+015 hours (4.81E+013 days) Half-Life from Model Lake : 1.259E+016 hours (5.247E+014 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 7.87e-007 0.835 1000 Water 7.26 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.176 3.89e+004 0 Persistence Time: 6.31e+003 hr
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