Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,2R,5S,6R)-3-[(1E,3E)-1,3-Heptadien-1-yl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
O[C@@H]1C(\C=C\C=C\CCC)=C(/[C@H](O)[C@H]2O[C@@H]12)CO
InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3/b5-4+,7-6+/t11-,12+,13+,14-/m1/s1
BMXTZUMHRVMCPL-FVFJZKDHSA-N
CSID:9486273, http://www.chemspider.com/Chemical-Structure.9486273.html (accessed 05:18, Jun 16, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.36 (Adapted Stein & Brown method) Melting Pt (deg C): 148.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 132.7 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1293e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -8.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8647 Biowin2 (Non-Linear Model) : 0.7674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4112 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1314 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6696 Biowin6 (MITI Non-Linear Model): 0.2791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5215 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 11.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 0.0513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.804 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.5135 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 298.9734 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.327 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.759 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 223.014999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.400 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.381 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.983 (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]: Total Ka (acid-catalyzed) at 25 deg C : 2.326E-002 L/mol-sec Ka Half-Life at pH 7: 9.444 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.318 (BCF = 20.8) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 4.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.906E+007 hours (7.941E+005 days) Half-Life from Model Lake : 2.079E+008 hours (8.662E+006 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.0151 0.108 1000 Water 27.1 208 1000 Soil 72.7 416 1000 Sediment 0.19 1.87e+003 0 Persistence Time: 298 hr
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