- Double-bond stereo
- 3 of 3 defined stereocentres
(3Z,5R,6E,8S,10R)-5,8-Dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one
C[C@@H]1C[C@@H](/C=C/[C@H](/C=C\C(=O)O1)O)O
InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1
MKPZLFSGCUYQEY-JKPBTABPSA-N
CSID:558812, http://www.chemspider.com/Chemical-Structure.558812.html (accessed 10:24, 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) = -1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.43 (Adapted Stein & Brown method) Melting Pt (deg C): 95.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-007 (Modified Grain method) Subcooled liquid VP: 5.34E-007 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): 5.485e+005 log Kow used: -1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2513e+005 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 : 3.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.278E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.28 (KowWin est) Log Kaw used: -7.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1448 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2213 (weeks ) Biowin4 (Primary Survey Model) : 4.0496 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8707 Biowin6 (MITI Non-Linear Model): 0.7755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8981 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): 7.12E-005 Pa (5.34E-007 mm Hg) Log Koa (Koawin est ): 6.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0421 Octanol/air (Koa) model: 1.02E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.603 Mackay model : 0.771 Octanol/air (Koa) model: 8.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.4999 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.450 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.301 Hrs Fraction sorbed to airborne particulates (phi): 0.687 (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: -1.28 (estimated) Volatilization from Water: Henry LC: 3.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.659E+006 hours (1.108E+005 days) Half-Life from Model Lake : 2.901E+007 hours (1.209E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0165 0.898 1000 Water 40.1 360 1000 Soil 59.8 720 1000 Sediment 0.0734 3.24e+003 0 Persistence Time: 532 hr
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