Try beta.chemspider
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4-[(E)-(Amino{[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]amino}methylene)amino]-2,2,6,6-tetramethyl-1-piperidinolate
CC1(CC(CC(N1[O-])(C)C)/N=C(\N)/NC(=O)c2c(nc(c(n2)Cl)N)N)C
InChI=1S/C15H24ClN8O2/c1-14(2)5-7(6-15(3,4)24(14)26)20-13(19)23-12(25)8-10(17)22-11(18)9(16)21-8/h7H,5-6H2,1-4H3,(H4,17,18,22)(H3,19,20,23,25)/q-1
FSYUIGKIMVCZJJ-UHFFFAOYSA-N
CSID:111439, http://www.chemspider.com/Chemical-Structure.111439.html (accessed 23:09, Apr 29, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.77 (Adapted Stein & Brown method) Melting Pt (deg C): 285.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-018 (Modified Grain method) Subcooled liquid VP: 2.49E-015 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): 103.4 log Kow used: 1.83 (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 Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -26.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2433 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3937 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8089 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4267 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8770 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): 3.32E-013 Pa (2.49E-015 mm Hg) Log Koa (Koawin est ): 28.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+006 Octanol/air (Koa) model: 2.69E+015 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 = 285.5115 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.973 Min 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 : 2988 Log Koc: 3.475 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 = 0.711 (BCF = 5.14) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.51E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.607E+024 hours (3.169E+023 days) Half-Life from Model Lake : 8.298E+025 hours (3.458E+024 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 5.85e-013 0.899 1000 Water 28.2 4.32e+003 1000 Soil 71.7 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.6e+003 hr
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