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N-(4-Carbamimidoylbenzyl)-2-[6-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazino)-4-oxo-4H-pyran-3-yl]acetamide
ClC=1O\C(=C(/C(=O)C=1NN(C)C)CC(=O)NCc2ccc(C(=[N@H])N)cc2)c3cc(N)cc(N)c3
InChI=1S/C23H26ClN7O3/c1-31(2)30-19-20(33)17(21(34-22(19)24)14-7-15(25)9-16(26)8-14)10-18(32)29-11-12-3-5-13(6-4-12)23(27)28/h3-9,30H,10-11,25-26H2,1-2H3,(H3,27,28)(H,29,32)
RALQOQXFUMDUJG-UHFFFAOYSA-N
CSID:8475153, http://www.chemspider.com/Chemical-Structure.8475153.html (accessed 00:56, 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) = -2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.73 (Adapted Stein & Brown method) Melting Pt (deg C): 329.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-018 (Modified Grain method) Subcooled liquid VP: 7.18E-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): 2289 log Kow used: -2.00 (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: Hydrazines Anilines (amino-meta) Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.094E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.00 (KowWin est) Log Kaw used: -29.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1921 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6012 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0056 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.1170 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7597 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): 9.57E-013 Pa (7.18E-015 mm Hg) Log Koa (Koawin est ): 27.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+006 Octanol/air (Koa) model: 3.57E+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 = 339.9105 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.656 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.675025 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.011 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 : 1.645E+004 Log Koc: 4.216 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: -2.00 (estimated) Volatilization from Water: Henry LC: 1.68E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.667E+027 hours (3.194E+026 days) Half-Life from Model Lake : 8.364E+028 hours (3.485E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.19e-016 0.549 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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