Try beta.chemspider
- Double-bond stereo
8-[(E)-(4-Isopropylbenzylidene)amino]-6-(2-methyl-2-propanyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
CC(C)c1ccc(cc1)/C=N/n2c(=O)c(nn3c2nnc3)C(C)(C)C
InChI=1S/C18H22N6O/c1-12(2)14-8-6-13(7-9-14)10-20-24-16(25)15(18(3,4)5)22-23-11-19-21-17(23)24/h6-12H,1-5H3/b20-10+
VGQWDNMDOMCVOF-KEBDBYFISA-N
CSID:5257968, http://www.chemspider.com/Chemical-Structure.5257968.html (accessed 00:34, Jun 1, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.96 (Adapted Stein & Brown method) Melting Pt (deg C): 205.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-010 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 10.16 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.791E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -8.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4572 Biowin2 (Non-Linear Model) : 0.0501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1643 (months ) Biowin4 (Primary Survey Model) : 3.1375 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2034 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4214 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): 9.29E-006 Pa (6.97E-008 mm Hg) Log Koa (Koawin est ): 11.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.323 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.895 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9199 E-12 cm3/molecule-sec Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.754 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.965E+005 Log Koc: 5.293 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 = 1.874 (BCF = 74.84) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.757E+006 hours (3.649E+005 days) Half-Life from Model Lake : 9.553E+007 hours (3.98E+006 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0105 23.5 1000 Water 9.64 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.555 1.3e+004 0 Persistence Time: 2.75e+003 hr
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