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- Double-bond stereo
5-(Diethylammonio)-2-[(E)-({[(1-ethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl}hydrazono)methyl]phenolate
[O-]c1cc(ccc1/C=N/NC(=O)CSc3nc2ccccc2n3CC)[NH+](CC)CC
InChI=1S/C22H27N5O2S/c1-4-26(5-2)17-12-11-16(20(28)13-17)14-23-25-21(29)15-30-22-24-18-9-7-8-10-19(18)27(22)6-3/h7-14,28H,4-6,15H2,1-3H3,(H,25,29)/b23-14+
SAXSOKHZNDBNSO-OEAKJJBVSA-N
CSID:7934887, http://www.chemspider.com/Chemical-Structure.7934887.html (accessed 04:48, Apr 29, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.24 (Adapted Stein & Brown method) Melting Pt (deg C): 294.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-017 (Modified Grain method) Subcooled liquid VP: 4.08E-014 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): 0.2974 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.701E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -17.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4555 Biowin2 (Non-Linear Model) : 0.0128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0603 (months ) Biowin4 (Primary Survey Model) : 2.9855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3278 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9277 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): 5.44E-012 Pa (4.08E-014 mm Hg) Log Koa (Koawin est ): 22.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51E+005 Octanol/air (Koa) model: 6.73E+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 = 431.8521 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.833 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.689E+005 Log Koc: 5.567 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 = 2.775 (BCF = 595) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.89E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.179E+016 hours (1.741E+015 days) Half-Life from Model Lake : 4.559E+017 hours (1.9E+016 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 6.05e-006 0.594 1000 Water 7.66 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.74 1.3e+004 0 Persistence Time: 3.1e+003 hr
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