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2,4-Dichloro-N-{2-oxo-2-[(2-oxo-2-{2-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]hydrazino}ethyl)amino]ethyl}benzamide
c1ccc(cc1)c2cc([nH]n2)C(=O)NNC(=O)CNC(=O)CNC(=O)c3ccc(cc3Cl)Cl
InChI=1S/C21H18Cl2N6O4/c22-13-6-7-14(15(23)8-13)20(32)25-10-18(30)24-11-19(31)28-29-21(33)17-9-16(26-27-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,24,30)(H,25,32)(H,26,27)(H,28,31)(H,29,33)
CTPYBLPQAPRFAG-UHFFFAOYSA-N
CSID:4031318, http://www.chemspider.com/Chemical-Structure.4031318.html (accessed 04:13, Jun 5, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 898.77 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-022 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 122.4 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.406e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.260E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -24.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6981 Biowin2 (Non-Linear Model) : 0.3124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6182 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6782 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6929 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): 8.13E-017 Pa (6.1E-019 mm Hg) Log Koa (Koawin est ): 25.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+010 Octanol/air (Koa) model: 4.78E+012 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 = 58.3721 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.199 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 : 6372 Log Koc: 3.804 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: 0.98 (estimated) Volatilization from Water: Henry LC: 1.2E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+023 hours (4.497E+021 days) Half-Life from Model Lake : 1.177E+024 hours (4.906E+022 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.49e-007 4.4 1000 Water 47.4 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.69e+003 hr
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