- Double-bond stereo
(E)-{[6-(9-Acridinylamino)hexyl]oxy}(2-diazonio-2,4-cyclopentadien-1-ylidene)methanolate
c1ccc2c(c1)c(c3ccccc3n2)NCCCCCCO/C(=C/4\C=CC=C4[N+]#N)/[O-]
InChI=1S/C25H24N4O2/c26-29-23-15-9-12-20(23)25(30)31-17-8-2-1-7-16-27-24-18-10-3-5-13-21(18)28-22-14-6-4-11-19(22)24/h3-6,9-15H,1-2,7-8,16-17H2,(H-,27,28,30)/b25-20+
VWURAOVYPJSXJY-LKUDQCMESA-N
CSID:4590020, http://www.chemspider.com/Chemical-Structure.4590020.html (accessed 01:32, Mar 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.27 (Adapted Stein & Brown method) Melting Pt (deg C): 334.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-022 (Modified Grain method) Subcooled liquid VP: 1.02E-018 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): 0.005055 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.433E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -14.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2821 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3262 (weeks-months) Biowin4 (Primary Survey Model) : 3.3058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1083 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6547 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): 1.36E-016 Pa (1.02E-018 mm Hg) Log Koa (Koawin est ): 19.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+010 Octanol/air (Koa) model: 5.77E+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 = 403.3609 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.092 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.225000 E-17 cm3/molecule-sec Half-Life = 0.271 Days (at 7E11 mol/cm3) Half-Life = 6.510 Hrs 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 : 2.675E+005 Log Koc: 5.427 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 = 3.437 (BCF = 2736) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 2.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.879E+012 hours (2.033E+011 days) Half-Life from Model Lake : 5.323E+013 hours (2.218E+012 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.0154 0.58 1000 Water 8.31 900 1000 Soil 50.4 1.8e+003 1000 Sediment 41.2 8.1e+003 0 Persistence Time: 1.75e+003 hr
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