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- Double-bond stereo
N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]-2-[(4-chlorophenyl)amino]acetohydrazide
Clc2ccc(NCC(=O)N/N=CC(\Br)=C\c1ccccc1)cc2
InChI=1S/C17H15BrClN3O/c18-14(10-13-4-2-1-3-5-13)11-21-22-17(23)12-20-16-8-6-15(19)7-9-16/h1-11,20H,12H2,(H,22,23)/b14-10-,21-11+
NDYGXDJNOKHQAN-ISZZKKSJSA-N
CSID:7874828, http://www.chemspider.com/Chemical-Structure.7874828.html (accessed 02:17, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.11 (Adapted Stein & Brown method) Melting Pt (deg C): 221.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-011 (Modified Grain method) Subcooled liquid VP: 8.48E-009 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): 1.662 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.058E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2263 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0408 (months ) Biowin4 (Primary Survey Model) : 3.0477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4320 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3390 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): 1.13E-006 Pa (8.48E-009 mm Hg) Log Koa (Koawin est ): 14.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65 Octanol/air (Koa) model: 155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8367 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.911000 E-17 cm3/molecule-sec Half-Life = 0.600 Days (at 7E11 mol/cm3) Half-Life = 14.392 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.754E+004 Log Koc: 4.830 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 = 2.285 (BCF = 192.8) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 2.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.946E+009 hours (1.644E+008 days) Half-Life from Model Lake : 4.305E+010 hours (1.794E+009 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000213 3.74 1000 Water 8.65 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.9e+003 hr
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