5-Isobutyryl-3,3-bis(3-methyl-2-buten-1-yl)-1,2,4-cyclopentanetrione
CC(C)C(=O)C1C(=O)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C
InChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3
HMEGPOIWNGKXBR-UHFFFAOYSA-N
CSID:478981, http://www.chemspider.com/Chemical-Structure.478981.html (accessed 15:39, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.11 (Adapted Stein & Brown method) Melting Pt (deg C): 163.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 3.52E-006 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): 57.91 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.622E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -10.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4257 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2384 (months ) Biowin4 (Primary Survey Model) : 3.1905 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1434 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9808 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): 0.000469 Pa (3.52E-006 mm Hg) Log Koa (Koawin est ): 13.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00639 Octanol/air (Koa) model: 2.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.338 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.6688 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.52 Log Koc: 1.333 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 = 1.300 (BCF = 19.95) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 9.58E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+009 hours (4.544E+007 days) Half-Life from Model Lake : 1.19E+010 hours (4.957E+008 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 6.88e-006 0.26 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight