- Double-bond stereo
3-Methyl-4-[(1E,3E,5E)-6-methyl-7-oxo-1,3,5-octatrien-1-yl]-2,5-furandione
CC1=C(C(=O)OC1=O)/C=C/C=C/C=C(\C)/C(=O)C
InChI=1S/C14H14O4/c1-9(11(3)15)7-5-4-6-8-12-10(2)13(16)18-14(12)17/h4-8H,1-3H3/b5-4+,8-6+,9-7+
DPZNQXPHRMGJIG-WUJFNTSISA-N
CSID:4947502, http://www.chemspider.com/Chemical-Structure.4947502.html (accessed 18:02, Oct 4, 2023)
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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.25 (Adapted Stein & Brown method) Melting Pt (deg C): 86.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-005 (Modified Grain method) Subcooled liquid VP: 8.4E-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): 5.359 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1051.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.300E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -6.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6371 Biowin2 (Non-Linear Model) : 0.2806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6325 (weeks-months) Biowin4 (Primary Survey Model) : 3.4702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1294 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1621 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): 0.0112 Pa (8.4E-005 mm Hg) Log Koa (Koawin est ): 10.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 0.0142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00958 Mackay model : 0.021 Octanol/air (Koa) model: 0.532 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.7965 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.480499 E-17 cm3/molecule-sec Half-Life = 0.059 Days (at 7E11 mol/cm3) Half-Life = 1.412 Hrs Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.73 Log Koc: 1.458 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 = 2.605 (BCF = 402.7) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 8.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+005 hours (4652 days) Half-Life from Model Lake : 1.218E+006 hours (5.075E+004 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0199 0.724 1000 Water 14.3 900 1000 Soil 79.1 1.8e+003 1000 Sediment 6.6 8.1e+003 0 Persistence Time: 1.32e+003 hr
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