Try beta.chemspider
2-(8-Chloro-8a-hydroxy-4a,8-dimethyl-1,7-dioxodecahydro-2-naphthalenyl)propanoic acid
CC(C1CCC2(CCC(=O)C(C2(C1=O)O)(C)Cl)C)C(=O)O
InChI=1S/C15H21ClO5/c1-8(12(19)20)9-4-6-13(2)7-5-10(17)14(3,16)15(13,21)11(9)18/h8-9,21H,4-7H2,1-3H3,(H,19,20)
NTYAZJHEZSUCKC-UHFFFAOYSA-N
CSID:279085, http://www.chemspider.com/Chemical-Structure.279085.html (accessed 05:00, May 21, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.53 (Adapted Stein & Brown method) Melting Pt (deg C): 185.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-010 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 1.034e+004 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9703.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.312E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -11.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0199 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0092 (months ) Biowin4 (Primary Survey Model) : 3.1709 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4322 Biowin6 (MITI Non-Linear Model): 0.0769 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6234 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 12.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 1.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2731 E-12 cm3/molecule-sec Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.03 (estimated) Volatilization from Water: Henry LC: 3.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.074E+010 hours (1.281E+009 days) Half-Life from Model Lake : 3.353E+011 hours (1.397E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.65e-005 12.7 1000 Water 42.9 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.29e+003 hr
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