2,2'-[(4-Hydroxy-3-nitrophenyl)methylene]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)
CC1(CC(=C(C(=O)C1)C(c2ccc(c(c2)[N+](=O)[O-])O)C3=C(CC(CC3=O)(C)C)O)O)C
InChI=1S/C23H27NO7/c1-22(2)8-15(26)20(16(27)9-22)19(12-5-6-14(25)13(7-12)24(30)31)21-17(28)10-23(3,4)11-18(21)29/h5-7,19,25-26,28H,8-11H2,1-4H3
ATBBPWPICQGUMN-UHFFFAOYSA-N
CSID:961000, http://www.chemspider.com/Chemical-Structure.961000.html (accessed 13:40, Apr 19, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.86 (Adapted Stein & Brown method) Melting Pt (deg C): 275.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-018 (Modified Grain method) Subcooled liquid VP: 2.75E-015 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): 0.2421 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0097634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -13.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3718 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9128 (months ) Biowin4 (Primary Survey Model) : 2.9985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0995 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6500 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): 3.67E-013 Pa (2.75E-015 mm Hg) Log Koa (Koawin est ): 18.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+006 Octanol/air (Koa) model: 4.45E+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 = 210.0623 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 69.55 Log Koc: 1.842 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 = 2.833 (BCF = 680.6) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 5.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.311E+012 hours (9.63E+010 days) Half-Life from Model Lake : 2.521E+013 hours (1.051E+012 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.632 1000 Water 11.3 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 1.9e+003 hr
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