- Double-bond stereo
2-Methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-3-quinolinol 1-oxide
Cc1c(c(c2ccccc2[n+]1[O-])C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
ZNSLRZHNFFXDSE-YEFHWUCQSA-N
CSID:4943597, http://www.chemspider.com/Chemical-Structure.4943597.html (accessed 20:05, Nov 30, 2023)
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) = 8.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.31 (Adapted Stein & Brown method) Melting Pt (deg C): 221.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.0001573 log Kow used: 8.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.266E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7915 Biowin2 (Non-Linear Model) : 0.4177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2649 (weeks-months) Biowin4 (Primary Survey Model) : 3.2013 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1193 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3934 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.0427 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.694 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min 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 : 5.002E+007 Log Koc: 7.699 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 = 2.514 (BCF = 326.7) log Kow used: 8.68 (estimated) Volatilization from Water: Henry LC: 4.27E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.678E+005 hours (1.116E+004 days) Half-Life from Model Lake : 2.921E+006 hours (1.217E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00247 0.161 1000 Water 1.91 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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