Try beta.chemspider
2-[6-(3-Aminophenyl)-5-chloro-3-[(3-hydroxypropyl)amino]-2-oxo-1(2H)-pyrazinyl]-N-(4-carbamimidoylbenzyl)acetamide
C1=CC(=CC(=C1)N)C2=C(N=C(C(=O)N2CC(=O)NCC3=CC=C(C=C3)C(=N)N)NCCCO)Cl
InChI=1S/C23H26ClN7O3/c24-20-19(16-3-1-4-17(25)11-16)31(23(34)22(30-20)28-9-2-10-32)13-18(33)29-12-14-5-7-15(8-6-14)21(26)27/h1,3-8,11,32H,2,9-10,12-13,25H2,(H3,26,27)(H,28,30)(H,29,33)
YYPGTPOHBYCYEU-UHFFFAOYSA-N
CSID:9309762, http://www.chemspider.com/Chemical-Structure.9309762.html (accessed 20:21, Apr 26, 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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 784.43 (Adapted Stein & Brown method) Melting Pt (deg C): 345.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-023 (Modified Grain method) Subcooled liquid VP: 1.64E-019 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): 79.76 log Kow used: -0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.049e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Halides Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.922E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -26.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7510 Biowin2 (Non-Linear Model) : 0.2455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8731 (months ) Biowin4 (Primary Survey Model) : 3.4808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2621 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1262 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): 2.19E-017 Pa (1.64E-019 mm Hg) Log Koa (Koawin est ): 26.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+011 Octanol/air (Koa) model: 7.26E+013 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 = 242.7924 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec Half-Life = 3.816 Days (at 7E11 mol/cm3) Half-Life = 91.588 Hrs 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 : 2.796E+004 Log Koc: 4.446 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: -0.30 (estimated) Volatilization from Water: Henry LC: 4.14E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.111E+025 hours (1.296E+024 days) Half-Life from Model Lake : 3.394E+026 hours (1.414E+025 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 7.99e-009 1.05 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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