Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
2-{2-[(5R)-5-{(2E)-3-[(2S)-2-Methoxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-methyl-2-propen-1-yl}-2-oxo-2,5-dihydro-3-furanyl]ethyl}-3-methyl-2-butenal
CC1=C[C@@](OC1=O)(/C=C(\C)/C[C@@H]2C=C(C(=O)O2)CCC(=C(C)C)C=O)OC
InChI=1S/C21H26O6/c1-13(2)17(12-22)7-6-16-9-18(26-20(16)24)8-14(3)10-21(25-5)11-15(4)19(23)27-21/h9-12,18H,6-8H2,1-5H3/b14-10+/t18-,21+/m1/s1
OVTFNRUPJPIJDK-AJPDROLMSA-N
CSID:9828405, http://www.chemspider.com/Chemical-Structure.9828405.html (accessed 03:27, Jul 4, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.09 (Adapted Stein & Brown method) Melting Pt (deg C): 207.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-009 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): 2.377 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.424E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -9.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6710 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4537 (weeks-months) Biowin4 (Primary Survey Model) : 3.7989 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9475 Biowin6 (MITI Non-Linear Model): 0.7282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2099 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 13.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 4.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.2715 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 23.614498 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.165 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 194.8 Log Koc: 2.290 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 = 2.246 (BCF = 176.2) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 9.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+008 hours (4.917E+006 days) Half-Life from Model Lake : 1.287E+009 hours (5.364E+007 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.00916 0.597 1000 Water 13.4 900 1000 Soil 84.5 1.8e+003 1000 Sediment 2.11 8.1e+003 0 Persistence Time: 1.49e+003 hr
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