Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(2S,3R,4R,4aS,7R,8S,8aR)-8-Hydroxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-octenoate
CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)O)(O[C@H]1C)C)C)O
InChI=1S/C20H32O7/c1-6-7-8-14(21)9-10-15(22)25-16-11(2)18-20(5,27-13(16)4)17(23)12(3)19(24)26-18/h9-14,16-18,21,23H,6-8H2,1-5H3/b10-9+/t11-,12-,13+,14+,16-,17+,18+,20-/m1/s1
NTXBEGLMBLTXSP-OSOLHDLVSA-N
CSID:9741945, http://www.chemspider.com/Chemical-Structure.9741945.html (accessed 00:00, May 3, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.49 (Adapted Stein & Brown method) Melting Pt (deg C): 202.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-013 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 93.74 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.893E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -12.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8075 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0274 (weeks ) Biowin4 (Primary Survey Model) : 4.1157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8338 Biowin6 (MITI Non-Linear Model): 0.3068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1400 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): 5.36E-009 Pa (4.02E-011 mm Hg) Log Koa (Koawin est ): 14.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 560 Octanol/air (Koa) model: 118 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 = 99.0120 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.6720 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.296 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.262 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 10 Log Koc: 1.000 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 = 0.752 (BCF = 5.644) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 3.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.899E+011 hours (1.208E+010 days) Half-Life from Model Lake : 3.163E+012 hours (1.318E+011 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.00226 2.46 1000 Water 24.1 360 1000 Soil 75.8 720 1000 Sediment 0.0762 3.24e+003 0 Persistence Time: 693 hr
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