Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5R)-5-[(2E,6E,10E)-13-(3-Furyl)-2,6,10-trimethyl-2,6,10-tridecatrien-1-yl]-4-hydroxy-3-methyl-2(5H)-furanone
CC1=C([C@H](OC1=O)C/C(=C/CC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)/C)O
InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11-12,14-15,17,23,26H,5-7,9-10,13,16H2,1-4H3/b18-8+,19-11+,20-12+/t23-/m1/s1
XLZQAXPNYWWSQS-FWLUHYKISA-N
CSID:10473626, http://www.chemspider.com/Chemical-Structure.10473626.html (accessed 13:04, Aug 1, 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) = 7.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.77 (Adapted Stein & Brown method) Melting Pt (deg C): 214.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 1.49E-011 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): 0.001169 log Kow used: 7.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.460E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.53 (KowWin est) Log Kaw used: -5.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9454 Biowin2 (Non-Linear Model) : 0.9579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5438 (weeks-months) Biowin4 (Primary Survey Model) : 3.5626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3294 Biowin6 (MITI Non-Linear Model): 0.0640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3892 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): 1.99E-009 Pa (1.49E-011 mm Hg) Log Koa (Koawin est ): 12.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+003 Octanol/air (Koa) model: 1.11 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 = 411.0056 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.737 Min Ozone Reaction: OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 12.099 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.467E+005 Log Koc: 5.166 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 = 4.089 (BCF = 1.228e+004) log Kow used: 7.53 (estimated) Volatilization from Water: Henry LC: 1.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6354 hours (264.8 days) Half-Life from Model Lake : 6.949E+004 hours (2895 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00236 0.152 1000 Water 1.98 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.07e+003 hr
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