Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(2E,5E)-2-[(3R)-3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-5-octenal
O=C/1OC(O)C(=C\1)\[C@H](O)C\C=C(\C=O)CC\C=C(/C)CCC\2=C(/C)CCCC/2(C)C
InChI=1S/C25H36O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15-16,22,24,27,29H,5-6,8-10,12-14H2,1-4H3/b17-7+,19-11+/t22-,24?/m1/s1
KESXQHZIRZKRKH-ZUERODCKSA-N
CSID:8426838, http://www.chemspider.com/Chemical-Structure.8426838.html (accessed 22:03, Jun 15, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.19 (Adapted Stein & Brown method) Melting Pt (deg C): 241.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-015 (Modified Grain method) Subcooled liquid VP: 4.19E-013 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): 0.01122 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.184E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -9.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1416 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months) Biowin4 (Primary Survey Model) : 3.7778 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9061 Biowin6 (MITI Non-Linear Model): 0.7085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1665 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): 5.59E-011 Pa (4.19E-013 mm Hg) Log Koa (Koawin est ): 15.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E+004 Octanol/air (Koa) model: 1.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.6492 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.700 Min Ozone Reaction: OVERALL Ozone Rate Constant = 140.301743 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.762 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 192.6 Log Koc: 2.285 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 = 4.109 (BCF = 1.284e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 6.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.903E+008 hours (7.928E+006 days) Half-Life from Model Lake : 2.076E+009 hours (8.649E+007 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.00284 0.16 1000 Water 3.22 900 1000 Soil 32.6 1.8e+003 1000 Sediment 64.2 8.1e+003 0 Persistence Time: 2.67e+003 hr
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