Try beta.chemspider
- Double-bond stereo
- 1 of 4 defined stereocentres
5-Hydroxy-4-{(2R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-5,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone
CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2C=C[C@@H](OC2O)C3=CC(=O)OC3O)/C
InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,13,15,18,21,23-24,27-28H,5-6,8-10,12,14H2,1-4H3/b16-7+/t18?,21-,23?,24?/m1/s1
IHBISWKFXRKGKM-QMWNHZLPSA-N
CSID:16736971, http://www.chemspider.com/Chemical-Structure.16736971.html (accessed 22:21, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.06 (Adapted Stein & Brown method) Melting Pt (deg C): 240.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-015 (Modified Grain method) Subcooled liquid VP: 7.69E-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): 0.0132 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.503E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -8.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5096 Biowin2 (Non-Linear Model) : 0.1488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months) Biowin4 (Primary Survey Model) : 3.5714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5410 Biowin6 (MITI Non-Linear Model): 0.0659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0287 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): 1.03E-010 Pa (7.69E-013 mm Hg) Log Koa (Koawin est ): 14.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+004 Octanol/air (Koa) model: 155 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 = 366.1033 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.035 Min Ozone Reaction: OVERALL Ozone Rate Constant = 118.453125 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.932 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 : 351.4 Log Koc: 2.546 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 = 4.045 (BCF = 1.109e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 5.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.138E+007 hours (8.907E+005 days) Half-Life from Model Lake : 2.332E+008 hours (9.717E+006 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.00319 0.174 1000 Water 3.49 900 1000 Soil 33.5 1.8e+003 1000 Sediment 63 8.1e+003 0 Persistence Time: 2.6e+003 hr
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