- Double-bond stereo
N'-[(E)-9-Anthrylmethylene]-2-(1H-benzimidazol-1-yl)acetohydrazide
O=C(N/N=C/c3c1ccccc1cc2ccccc23)Cn4c5ccccc5nc4
InChI=1S/C24H18N4O/c29-24(15-28-16-25-22-11-5-6-12-23(22)28)27-26-14-21-19-9-3-1-7-17(19)13-18-8-2-4-10-20(18)21/h1-14,16H,15H2,(H,27,29)/b26-14+
MUTBXJZISBTZSS-VULFUBBASA-N
CSID:5282674, http://www.chemspider.com/Chemical-Structure.5282674.html (accessed 09:27, Mar 28, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.04 (Adapted Stein & Brown method) Melting Pt (deg C): 291.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.02557 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.551E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -13.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5674 Biowin2 (Non-Linear Model) : 0.0859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3629 (weeks-months) Biowin4 (Primary Survey Model) : 3.3017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2590 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4409 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 17.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 1.55E+005 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 = 139.0392 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.923 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 : 2.798E+006 Log Koc: 6.447 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 = 2.998 (BCF = 995.1) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 2.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.668E+011 hours (1.945E+010 days) Half-Life from Model Lake : 5.092E+012 hours (2.122E+011 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0177 1.85 1000 Water 10.2 900 1000 Soil 74.8 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.81e+003 hr
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