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- Double-bond stereo
N-[2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl]benzamide
O=C(N/N=C/c1c(n(nc1C)CC)C)C(C/2=N/NC(=O)c3ccccc\23)NC(=O)c4ccccc4
InChI=1S/C25H25N7O3/c1-4-32-16(3)20(15(2)31-32)14-26-29-25(35)22(27-23(33)17-10-6-5-7-11-17)21-18-12-8-9-13-19(18)24(34)30-28-21/h5-14,22H,4H2,1-3H3,(H,27,33)(H,29,35)(H,30,34)/b26-14+
MNRIDOBFFGOSGR-VULFUBBASA-N
CSID:7940832, http://www.chemspider.com/Chemical-Structure.7940832.html (accessed 13:12, Apr 25, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 832.44 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-021 (Modified Grain method) Subcooled liquid VP: 4.2E-017 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): 5.171 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.838E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -18.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9706 Biowin2 (Non-Linear Model) : 0.8763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9753 (months ) Biowin4 (Primary Survey Model) : 3.2407 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4177 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3024 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): 5.6E-015 Pa (4.2E-017 mm Hg) Log Koa (Koawin est ): 21.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E+008 Octanol/air (Koa) model: 6.76E+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 = 68.8443 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.864 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 : 2.039E+005 Log Koc: 5.310 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 = 1.395 (BCF = 24.81) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 4.66E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.728E+017 hours (1.137E+016 days) Half-Life from Model Lake : 2.976E+018 hours (1.24E+017 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.00166 3.73 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.167 1.3e+004 0 Persistence Time: 2.5e+003 hr
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