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3-[4-Amino-3-({2-[(3,5-dichlorophenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
c1c(cc(cc1Cl)Cl)NC(=O)CSc2nnc(c(=O)n2N)CCC(=O)O
InChI=1S/C14H13Cl2N5O4S/c15-7-3-8(16)5-9(4-7)18-11(22)6-26-14-20-19-10(1-2-12(23)24)13(25)21(14)17/h3-5H,1-2,6,17H2,(H,18,22)(H,23,24)
VCJVWERWLGMJLI-UHFFFAOYSA-N
CSID:18443867, http://www.chemspider.com/Chemical-Structure.18443867.html (accessed 15:35, May 17, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.00 (Adapted Stein & Brown method) Melting Pt (deg C): 290.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-015 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 142.3 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.492E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -19.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4664 Biowin2 (Non-Linear Model) : 0.0259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1721 (months ) Biowin4 (Primary Survey Model) : 3.5046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4121 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5579 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): 1.69E-010 Pa (1.27E-012 mm Hg) Log Koa (Koawin est ): 21.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+004 Octanol/air (Koa) model: 2.9E+008 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 = 34.1703 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.756 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 : 734.2 Log Koc: 2.866 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: 1.43 (estimated) Volatilization from Water: Henry LC: 5.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.154E+018 hours (8.973E+016 days) Half-Life from Model Lake : 2.349E+019 hours (9.789E+017 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 7.81e-009 7.51 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.45e+003 hr
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