Try beta.chemspider
N'-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]isonicotinohydrazide
O=C(c1ccncc1)NNC(=O)Cc2nc3nc(cc(n3n2)C)C
InChI=1S/C15H15N7O2/c1-9-7-10(2)22-15(17-9)18-12(21-22)8-13(23)19-20-14(24)11-3-5-16-6-4-11/h3-7H,8H2,1-2H3,(H,19,23)(H,20,24)
TWCDUKDFNOZCMN-UHFFFAOYSA-N
CSID:6005532, http://www.chemspider.com/Chemical-Structure.6005532.html (accessed 12:36, May 22, 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) = -0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.44 (Adapted Stein & Brown method) Melting Pt (deg C): 258.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-013 (Modified Grain method) Subcooled liquid VP: 8.6E-011 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): 570.3 log Kow used: -0.15 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.839E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.15 (KowWin est) Log Kaw used: -18.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6021 Biowin2 (Non-Linear Model) : 0.1798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0415 (months ) Biowin4 (Primary Survey Model) : 3.1540 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5939 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1347 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): 1.15E-008 Pa (8.6E-011 mm Hg) Log Koa (Koawin est ): 18.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 262 Octanol/air (Koa) model: 9.84E+005 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 = 17.8779 E-12 cm3/molecule-sec Half-Life = 0.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.179 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5959 Log Koc: 3.775 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: -0.15 (estimated) Volatilization from Water: Henry LC: 4.32E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.445E+017 hours (1.019E+016 days) Half-Life from Model Lake : 2.667E+018 hours (1.111E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.09e-010 14.4 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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