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- Double-bond stereo
N'-[(E)-(1-Benzyl-2-methyl-1H-indol-3-yl)methylene]-2-(2,4-dichlorophenoxy)acetohydrazide
Cc1c(c2ccccc2n1Cc3ccccc3)/C=N/NC(=O)COc4ccc(cc4Cl)Cl
InChI=1S/C25H21Cl2N3O2/c1-17-21(14-28-29-25(31)16-32-24-12-11-19(26)13-22(24)27)20-9-5-6-10-23(20)30(17)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,29,31)/b28-14+
QLZDUGSKSXKMGV-CCVNUDIWSA-N
CSID:5261539, http://www.chemspider.com/Chemical-Structure.5261539.html (accessed 06:10, Jul 9, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.88 (Adapted Stein & Brown method) Melting Pt (deg C): 276.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method) Subcooled liquid VP: 7.95E-012 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): 0.001968 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.178E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -12.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4753 Biowin2 (Non-Linear Model) : 0.0465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6444 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8577 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3437 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0375 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): 1.06E-009 Pa (7.95E-012 mm Hg) Log Koa (Koawin est ): 19.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+003 Octanol/air (Koa) model: 2.72E+006 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 = 219.4613 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 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 : 2.654E+007 Log Koc: 7.424 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 = 4.508 (BCF = 3.217e+004) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 1.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.956E+010 hours (4.148E+009 days) Half-Life from Model Lake : 1.086E+012 hours (4.525E+010 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.00172 1.17 1000 Water 0.777 4.32e+003 1000 Soil 50 8.64e+003 1000 Sediment 49.3 3.89e+004 0 Persistence Time: 1.28e+004 hr
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