Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2R)-2-[(2E,3S)-2-(5,5-Dimethyl-2(5H)-furanylidene)-1,5-dioxo-3-pentanyl]-3-methylene-7-oxooctanoic acid
CC1(C)/C=C\C(O1)=C(/C=O)[C@@H](CC=O)[C@H](C(=C)CCCC(C)=O)C(O)=O
InChI=1S/C20H26O6/c1-13(6-5-7-14(2)23)18(19(24)25)15(9-11-21)16(12-22)17-8-10-20(3,4)26-17/h8,10-12,15,18H,1,5-7,9H2,2-4H3,(H,24,25)/b17-16-/t15-,18+/m1/s1
PBCDWCPMWSNXJT-GNOIWROCSA-N
CSID:10480927, http://www.chemspider.com/Chemical-Structure.10480927.html (accessed 02:02, Jul 2, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.35 (Adapted Stein & Brown method) Melting Pt (deg C): 203.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.1E-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): 325.2 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.525E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -14.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6925 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 3.9183 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9470 Biowin6 (MITI Non-Linear Model): 0.8177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4759 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): 1.08E-005 Pa (8.1E-008 mm Hg) Log Koa (Koawin est ): 16.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 2.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.9802 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.412000 E-17 cm3/molecule-sec Half-Life = 0.212 Days (at 7E11 mol/cm3) Half-Life = 5.082 Hrs Fraction sorbed to airborne particulates (phi): 0.933 (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: 1.87 (estimated) Volatilization from Water: Henry LC: 1.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.262E+012 hours (2.609E+011 days) Half-Life from Model Lake : 6.831E+013 hours (2.846E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 2.82e-008 0.935 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.36e+003 hr
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