6-(3-Methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCCCCC(=O)O
InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
ICGRXHWXPCXIKM-UHFFFAOYSA-N
CSID:8883682, http://www.chemspider.com/Chemical-Structure.8883682.html (accessed 02:26, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.36 (Adapted Stein & Brown method) Melting Pt (deg C): 192.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-009 (Modified Grain method) Subcooled liquid VP: 3.41E-007 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): 14.77 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.533E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -11.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6976 Biowin2 (Non-Linear Model) : 0.2108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8861 (weeks ) Biowin4 (Primary Survey Model) : 3.7758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5573 Biowin6 (MITI Non-Linear Model): 0.4277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0923 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.55E-005 Pa (3.41E-007 mm Hg) Log Koa (Koawin est ): 15.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.066 Octanol/air (Koa) model: 500 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.704 Mackay model : 0.841 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1298 E-12 cm3/molecule-sec Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.074 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.64 Log Koc: 1.704 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 = 0.500 (BCF = 3.162) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.846E+009 hours (3.686E+008 days) Half-Life from Model Lake : 9.65E+010 hours (4.021E+009 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 8.3e-006 2.85 1000 Water 15.7 360 1000 Soil 82.4 720 1000 Sediment 1.87 3.24e+003 0 Persistence Time: 796 hr
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