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1a-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4,6-dihydroxy-5-methyl-7a-(3-methyl-2-buten-1-yl)-2,7-dioxo-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-3-diazonium
Cc1c(c2c(c(c1O)[N+]#N)C(=O)C3(C(C2=O)(O3)CC=C(C)C)C/C=C(\C)/CCC=C(C)C)O
InChI=1S/C26H30N2O5/c1-14(2)8-7-9-16(5)11-13-26-23(31)18-19(21(29)17(6)22(30)20(18)28-27)24(32)25(26,33-26)12-10-15(3)4/h8,10-11H,7,9,12-13H2,1-6H3,(H-,29,30,32)/p+1/b16-11+
MZTBAAUDRPCEHS-LFIBNONCSA-O
CSID:4940459, http://www.chemspider.com/Chemical-Structure.4940459.html (accessed 05:24, Jun 1, 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) = 8.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.76 (Adapted Stein & Brown method) Melting Pt (deg C): 336.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-021 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 0.0001267 log Kow used: 8.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.096E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.27 (KowWin est) Log Kaw used: -11.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1164 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6264 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7377 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0378 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3137 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): 5.99E-016 Pa (4.49E-018 mm Hg) Log Koa (Koawin est ): 19.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01E+009 Octanol/air (Koa) model: 1.88E+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 = 471.3788 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.337 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 : 1.012E+004 Log Koc: 4.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.468E-010 L/mol-sec Ka Half-Life at pH 7: 3.396E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.233 (BCF = 171.2) log Kow used: 8.27 (estimated) Volatilization from Water: Henry LC: 5.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.098E+010 hours (8.742E+008 days) Half-Life from Model Lake : 2.289E+011 hours (9.537E+009 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 0.000688 0.153 1000 Water 0.756 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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