Try beta.chemspider
2-(1,5-Dimethyl-4,7-dioxotricyclo[4.4.0.0~2,8~]dec-8-yl)propanoic acid
CC1C2C(=O)C3(CCC2(C3CC1=O)C)C(C)C(=O)O
InChI=1S/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)
UNPYYTKZOHYHMZ-UHFFFAOYSA-N
CSID:249878, http://www.chemspider.com/Chemical-Structure.249878.html (accessed 23:16, Apr 25, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.72 (Adapted Stein & Brown method) Melting Pt (deg C): 162.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-007 (Modified Grain method) Subcooled liquid VP: 1.18E-005 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): 9105 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5500 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 : 2.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -10.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3402 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5105 (weeks-months) Biowin4 (Primary Survey Model) : 3.5006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5247 Biowin6 (MITI Non-Linear Model): 0.2269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0756 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): 0.00157 Pa (1.18E-005 mm Hg) Log Koa (Koawin est ): 11.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00191 Octanol/air (Koa) model: 0.156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0644 Mackay model : 0.132 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.7004 E-12 cm3/molecule-sec Half-Life = 0.291 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.497 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.89 Log Koc: 1.037 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: 0.85 (estimated) Volatilization from Water: Henry LC: 2.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.5E+009 hours (1.458E+008 days) Half-Life from Model Lake : 3.818E+010 hours (1.591E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.9e-006 6.99 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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