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- Double-bond stereo
N-{2-[(2E)-2-(2,4-Dimethoxybenzylidene)hydrazino]-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl}benzamide
O=C(N/N=C/c1ccc(OC)cc1OC)C(C/2=N/NC(=O)c3ccccc\23)NC(=O)c4ccccc4
InChI=1S/C26H23N5O5/c1-35-18-13-12-17(21(14-18)36-2)15-27-30-26(34)23(28-24(32)16-8-4-3-5-9-16)22-19-10-6-7-11-20(19)25(33)31-29-22/h3-15,23H,1-2H3,(H,28,32)(H,30,34)(H,31,33)/b27-15+
VCEHAQAFSQINMT-JFLMPSFJSA-N
CSID:7906130, http://www.chemspider.com/Chemical-Structure.7906130.html (accessed 17:06, Jun 1, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 837.21 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-021 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 4.528 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.550E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -19.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1185 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9778 (months ) Biowin4 (Primary Survey Model) : 3.5118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1761 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5946 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): 4.13E-015 Pa (3.1E-017 mm Hg) Log Koa (Koawin est ): 22.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+008 Octanol/air (Koa) model: 4.17E+009 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 = 227.4368 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 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 : 2.055E+005 Log Koc: 5.313 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 = 1.366 (BCF = 23.25) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 6.9E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.87E+018 hours (7.79E+016 days) Half-Life from Model Lake : 2.04E+019 hours (8.498E+017 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.000339 1.13 1000 Water 12.9 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.158 1.3e+004 0 Persistence Time: 2.49e+003 hr
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