Try beta.chemspider
- Double-bond stereo
5-[(2Z,5E)-7-Hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadien-1-yl]-4-(hydroxymethyl)-2(5H)-furanone
CC1=C(C(CCC1)(C)C)CCC(C)(/C=C/C/C(=C/CC2C(=CC(=O)O2)CO)/CO)O
InChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3/b13-6+,19-9-
BTSJKOQHESKBDD-MAYWLHCHSA-N
CSID:4948198, http://www.chemspider.com/Chemical-Structure.4948198.html (accessed 10:51, May 11, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.13 (Adapted Stein & Brown method) Melting Pt (deg C): 249.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-016 (Modified Grain method) Subcooled liquid VP: 4.79E-014 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): 0.1322 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.332E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -7.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6721 Biowin2 (Non-Linear Model) : 0.4834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3101 (weeks-months) Biowin4 (Primary Survey Model) : 3.4248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6626 Biowin6 (MITI Non-Linear Model): 0.2775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1720 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): 6.39E-012 Pa (4.79E-014 mm Hg) Log Koa (Koawin est ): 12.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+005 Octanol/air (Koa) model: 1.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.6759 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 313.2759 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.194 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.583 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 139.687500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 140.256241 E-17 cm3/molecule-sec [Trans-] Half-Life = 11.814 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.766 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 2839 Log Koc: 3.453 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 = 3.131 (BCF = 1353) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 5.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.277E+006 hours (9.489E+004 days) Half-Life from Model Lake : 2.484E+007 hours (1.035E+006 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.00542 0.159 1000 Water 11.9 900 1000 Soil 62 1.8e+003 1000 Sediment 26.1 8.1e+003 0 Persistence Time: 1.4e+003 hr
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