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- Double-bond stereo
5-Bromo-N'-[(E)-(1,2-dimethyl-1H-indol-3-yl)methylene]nicotinohydrazide
Cc1c(c2ccccc2n1C)/C=N/NC(=O)c3cc(cnc3)Br
InChI=1S/C17H15BrN4O/c1-11-15(14-5-3-4-6-16(14)22(11)2)10-20-21-17(23)12-7-13(18)9-19-8-12/h3-10H,1-2H3,(H,21,23)/b20-10+
KEQPDFXQVMSCTE-KEBDBYFISA-N
CSID:5274477, http://www.chemspider.com/Chemical-Structure.5274477.html (accessed 23:43, Jun 15, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.82 (Adapted Stein & Brown method) Melting Pt (deg C): 225.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-011 (Modified Grain method) Subcooled liquid VP: 5.39E-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): 3.591 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.183E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -13.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3606 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9538 (months ) Biowin4 (Primary Survey Model) : 3.0713 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1694 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3909 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): 7.19E-007 Pa (5.39E-009 mm Hg) Log Koa (Koawin est ): 17.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17 Octanol/air (Koa) model: 2.72E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.8102 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.053E+005 Log Koc: 5.312 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 = 2.102 (BCF = 126.5) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 9.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+012 hours (4.871E+010 days) Half-Life from Model Lake : 1.275E+013 hours (5.314E+011 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 1.13e-006 1.24 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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