6-[(E)-(Amino{[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]amino}methylene)amino]hexanoic acid
C(CCC(=O)O)CC/N=C(\N)/NC(=O)c1c(nc(c(n1)Cl)N)N
InChI=1S/C12H18ClN7O3/c13-8-10(15)19-9(14)7(18-8)11(23)20-12(16)17-5-3-1-2-4-6(21)22/h1-5H2,(H,21,22)(H4,14,15,19)(H3,16,17,20,23)
TTZQUGOPFTUCAQ-UHFFFAOYSA-N
CSID:113351, http://www.chemspider.com/Chemical-Structure.113351.html (accessed 04:35, Apr 19, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.51 (Adapted Stein & Brown method) Melting Pt (deg C): 261.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-013 (Modified Grain method) Subcooled liquid VP: 5.3E-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): 175.8 log Kow used: 1.86 (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: Anilines (amino-meta)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.474E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -25.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2168 Biowin2 (Non-Linear Model) : 0.0125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2734 (weeks-months) Biowin4 (Primary Survey Model) : 3.5607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0649 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3730 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): 7.07E-009 Pa (5.3E-011 mm Hg) Log Koa (Koawin est ): 26.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 425 Octanol/air (Koa) model: 1.8E+014 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 = 219.8508 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 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 : 26.81 Log Koc: 1.428 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: 1.86 (estimated) Volatilization from Water: Henry LC: 2.41E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.504E+023 hours (1.877E+022 days) Half-Life from Model Lake : 4.914E+024 hours (2.047E+023 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 7.37e-016 1.17 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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