- Double-bond stereo
- 3 of 4 defined stereocentres
(4R,5E,9S,11aS)-4,9-Dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one
C/C/1=C\[C@H](C2[C@H](CC(=C)[C@H](CC1)O)OC(=O)C2=C)O
InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14?/m0/s1
KNEQPJSDSYNUHP-FPTOJPCGSA-N
CSID:8168554, http://www.chemspider.com/Chemical-Structure.8168554.html (accessed 21:15, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.13 (Adapted Stein & Brown method) Melting Pt (deg C): 156.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-010 (Modified Grain method) Subcooled liquid VP: 1.42E-008 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): 1019 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4032.3 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 : 5.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.218E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -7.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1133 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0752 (weeks ) Biowin4 (Primary Survey Model) : 3.9542 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7321 Biowin6 (MITI Non-Linear Model): 0.4263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6240 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.89E-006 Pa (1.42E-008 mm Hg) Log Koa (Koawin est ): 9.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58 Octanol/air (Koa) model: 0.000332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.0259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.0040 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.399 Min Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.15 Log Koc: 1.007 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 = 0.459 (BCF = 2.878) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 5.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.627E+006 hours (6.78E+004 days) Half-Life from Model Lake : 1.775E+007 hours (7.396E+005 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0475 0.424 1000 Water 37 360 1000 Soil 62.9 720 1000 Sediment 0.0883 3.24e+003 0 Persistence Time: 405 hr
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