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- Double-bond stereo
N'-[(E)-(2-Hydroxy-1-naphthyl)methylene]-3-(2-methyl-1H-benzimidazol-1-yl)propanehydrazide
Cc1nc2ccccc2n1CCC(=O)N/N=C/c3c4ccccc4ccc3O
InChI=1S/C22H20N4O2/c1-15-24-19-8-4-5-9-20(19)26(15)13-12-22(28)25-23-14-18-17-7-3-2-6-16(17)10-11-21(18)27/h2-11,14,27H,12-13H2,1H3,(H,25,28)/b23-14+
SOPYTFSYTUAGFR-OEAKJJBVSA-N
CSID:11154421, http://www.chemspider.com/Chemical-Structure.11154421.html (accessed 14:02, May 25, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.18 (Adapted Stein & Brown method) Melting Pt (deg C): 285.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-016 (Modified Grain method) Subcooled liquid VP: 1.54E-013 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): 0.2929 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.014 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 : 3.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.396E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -15.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7407 Biowin2 (Non-Linear Model) : 0.3113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3577 (weeks-months) Biowin4 (Primary Survey Model) : 3.2816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1189 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3242 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): 2.05E-011 Pa (1.54E-013 mm Hg) Log Koa (Koawin est ): 20.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+005 Octanol/air (Koa) model: 2.99E+007 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 = 212.2202 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs 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 : 1.245E+006 Log Koc: 6.095 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 = 2.599 (BCF = 397.3) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+014 hours (1.232E+013 days) Half-Life from Model Lake : 3.227E+015 hours (1.344E+014 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000318 1.21 1000 Water 10.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.77 8.1e+003 0 Persistence Time: 1.93e+003 hr
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