Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
4-{(1R,3E,7E,11Z)-1-Hydroxy-4,8-dimethyl-11-[5-(2-methyl-1-propen-1-yl)-2-oxodihydro-3(2H)-furanylidene]-3,7-undecadien-1-yl}-2(5H)-furanone
CC(=CC1C/C(=C/CC/C(=C/CC/C(=C/C[C@H](C2=CC(=O)OC2)O)/C)/C)/C(=O)O1)C
InChI=1S/C25H34O5/c1-17(2)13-22-14-20(25(28)30-22)10-6-9-18(3)7-5-8-19(4)11-12-23(26)21-15-24(27)29-16-21/h7,10-11,13,15,22-23,26H,5-6,8-9,12,14,16H2,1-4H3/b18-7+,19-11+,20-10-/t22?,23-/m1/s1
VKOBTBGPXFPMMX-YNYZZKJUSA-N
CSID:8629886, http://www.chemspider.com/Chemical-Structure.8629886.html (accessed 13:02, Apr 25, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.83 (Adapted Stein & Brown method) Melting Pt (deg C): 229.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-015 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.441 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19258 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 : 2.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.714E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -7.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0573 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7235 (weeks-months) Biowin4 (Primary Survey Model) : 3.8370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6084 Biowin6 (MITI Non-Linear Model): 0.2822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3902 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): 9.73E-011 Pa (7.3E-013 mm Hg) Log Koa (Koawin est ): 12.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+004 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.4449 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.621 Min Ozone Reaction: OVERALL Ozone Rate Constant = 143.787506 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.477 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 : 1.143E+004 Log Koc: 4.058 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 = 3.142 (BCF = 1387) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.055E+006 hours (1.689E+005 days) Half-Life from Model Lake : 4.423E+007 hours (1.843E+006 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.00516 0.153 1000 Water 11.8 900 1000 Soil 61.7 1.8e+003 1000 Sediment 26.4 8.1e+003 0 Persistence Time: 1.41e+003 hr
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