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(1E)-3-(2-Cyclohexylideneethoxy)-2-hydroxy-1-propene-1-diazonium
N#[N+]\C=C(\O)COC/C=C1/CCCCC1
InChI=1S/C11H16N2O2/c12-13-8-11(14)9-15-7-6-10-4-2-1-3-5-10/h6,8H,1-5,7,9H2/p+1/b11-8+
WAWRCPNPYUTXLG-DHZHZOJOSA-O
CSID:8783812, http://www.chemspider.com/Chemical-Structure.8783812.html (accessed 00:40, Apr 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.17 (Adapted Stein & Brown method) Melting Pt (deg C): 211.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-012 (Modified Grain method) Subcooled liquid VP: 2.12E-010 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): 124.7 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42025 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 : 6.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.858E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -5.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6131 Biowin2 (Non-Linear Model) : 0.2378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9125 (weeks ) Biowin4 (Primary Survey Model) : 3.7088 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4860 Biowin6 (MITI Non-Linear Model): 0.3660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2440 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): 2.83E-008 Pa (2.12E-010 mm Hg) Log Koa (Koawin est ): 8.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 106 Octanol/air (Koa) model: 7.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00576 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.1116 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min 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 : 22.13 Log Koc: 1.345 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 = 1.552 (BCF = 35.62) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 6.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+004 hours (512.3 days) Half-Life from Model Lake : 1.342E+005 hours (5593 days) Removal In Wastewater Treatment: Total removal: 5.07 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 0.0461 0.451 1000 Water 25.5 360 1000 Soil 74 720 1000 Sediment 0.368 3.24e+003 0 Persistence Time: 460 hr
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