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1-[(1E)-2-Cyano-3-(3,4-dihydroxyphenyl)-3-oxo-1-propen-1-yl]-1,2,3,4,5-cyclopentanepentayl
c1cc(c(cc1C(=O)C(=C[C]2[CH][CH][CH][CH]2)C#N)O)O
InChI=1S/C15H10NO3/c16-9-12(7-10-3-1-2-4-10)15(19)11-5-6-13(17)14(18)8-11/h1-8,17-18H
IOTXXXUVUYYYSB-UHFFFAOYSA-N
CSID:8514630, http://www.chemspider.com/Chemical-Structure.8514630.html (accessed 12:34, Jul 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
No predicted properties have been calculated for this compound.
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): 434.33 (Adapted Stein & Brown method) Melting Pt (deg C): 180.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-009 (Modified Grain method) Subcooled liquid VP: 4.65E-008 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): 5.394 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.029E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -13.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1705 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6385 (weeks-months) Biowin4 (Primary Survey Model) : 3.4685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3867 Biowin6 (MITI Non-Linear Model): 0.1608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1948 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): 6.2E-006 Pa (4.65E-008 mm Hg) Log Koa (Koawin est ): 18.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.484 Octanol/air (Koa) model: 8.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5573 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.067 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3156 Log Koc: 3.499 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 = 1.991 (BCF = 98) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.504E+012 hours (1.46E+011 days) Half-Life from Model Lake : 3.823E+013 hours (1.593E+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 4.4e-008 8 1000 Water 9.75 900 1000 Soil 81.3 1.8e+003 1000 Sediment 8.98 8.1e+003 0 Persistence Time: 2.02e+003 hr
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