- Double-bond stereo
- 4 of 4 defined stereocentres
(5R)-5-Hydroxy-4-[(2R,6R)-6-methoxy-5-{(3E)-4-methyl-6-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-hexen-1-yl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone
CC1=CCCC([C@H]1CC/C(=C/CCC2=CC[C@@H](O[C@H]2OC)C3=CC(=O)O[C@H]3O)/C)(C)C
InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1
ROWRTPPXNRLNTJ-JZKDEUOQSA-N
CSID:552684, http://www.chemspider.com/Chemical-Structure.552684.html (accessed 18:21, Mar 28, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.01 (Adapted Stein & Brown method) Melting Pt (deg C): 228.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-014 (Modified Grain method) Subcooled liquid VP: 8.87E-012 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): 0.007287 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32262 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 : 8.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.463E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -8.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0032 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3183 (weeks-months) Biowin4 (Primary Survey Model) : 3.4120 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3400 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4983 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): 1.18E-009 Pa (8.87E-012 mm Hg) Log Koa (Koawin est ): 15.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+003 Octanol/air (Koa) model: 611 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 = 332.8056 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.140 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 : 1221 Log Koc: 3.087 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 = 4.658 (BCF = 4.553e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 8.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.354E+007 hours (5.643E+005 days) Half-Life from Model Lake : 1.478E+008 hours (6.156E+006 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00254 0.16 1000 Water 2.18 900 1000 Soil 29 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3e+003 hr
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