- Double-bond stereo
- 4 of 4 defined stereocentres
(2R,3S,4E,6R,7S)-6,7-Dihydroxy-2-methyl-10-oxo-3,6,7,8,9,10-hexahydro-2H-oxecin-3-yl (2E)-2-butenoate
C/C=C/C(=O)O[C@H]1/C=C/[C@H]([C@H](CCC(=O)O[C@@H]1C)O)O
InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,10-,11+,12+/m1/s1
UONWLSGBOITROJ-NYKMOZCUSA-N
CSID:4948239, http://www.chemspider.com/Chemical-Structure.4948239.html (accessed 00:57, Apr 19, 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) = -0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.71 (Adapted Stein & Brown method) Melting Pt (deg C): 154.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-010 (Modified Grain method) Subcooled liquid VP: 3.52E-009 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): 1.784e+004 log Kow used: -0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5146e+005 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 : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.08 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2780 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1712 (weeks ) Biowin4 (Primary Survey Model) : 4.1544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9909 Biowin6 (MITI Non-Linear Model): 0.7903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9099 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): 4.69E-007 Pa (3.52E-009 mm Hg) Log Koa (Koawin est ): 10.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39 Octanol/air (Koa) model: 0.00385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.235 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.7526 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.4126 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (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 = 0.500 (BCF = 3.162) log Kow used: -0.08 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.594E+008 hours (3.164E+007 days) Half-Life from Model Lake : 8.284E+009 hours (3.452E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00797 0.865 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0721 3.24e+003 0 Persistence Time: 557 hr
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