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- Double-bond stereo
N'-[(E)-(5-Bromo-2,4-dimethoxyphenyl)methylene]-4-methoxybenzohydrazide
COc1ccc(cc1)C(=O)N/N=C/c2cc(c(cc2OC)OC)Br
InChI=1S/C17H17BrN2O4/c1-22-13-6-4-11(5-7-13)17(21)20-19-10-12-8-14(18)16(24-3)9-15(12)23-2/h4-10H,1-3H3,(H,20,21)/b19-10+
JTZYYNYVOUGGGU-VXLYETTFSA-N
CSID:5268062, http://www.chemspider.com/Chemical-Structure.5268062.html (accessed 01:44, May 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.55 (Adapted Stein & Brown method) Melting Pt (deg C): 216.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-010 (Modified Grain method) Subcooled liquid VP: 1.67E-008 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): 1.533 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.097E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -11.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8457 Biowin2 (Non-Linear Model) : 0.9236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0198 (months ) Biowin4 (Primary Survey Model) : 3.3582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3355 Biowin6 (MITI Non-Linear Model): 0.0899 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5919 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): 2.23E-006 Pa (1.67E-008 mm Hg) Log Koa (Koawin est ): 15.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35 Octanol/air (Koa) model: 1.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3292 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.978E+004 Log Koc: 4.296 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 = 2.314 (BCF = 205.9) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 3.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.947E+010 hours (1.228E+009 days) Half-Life from Model Lake : 3.215E+011 hours (1.339E+010 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 1.42e-005 2.31 1000 Water 8.61 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.91e+003 hr
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