Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1R,4R,5S)-4-Hydroxy-4-[(3E,6E)-3,6-octadien-1-yl]-6-oxabicyclo[3.1.0]hexan-2-one
C/C=C/C/C=C/CC[C@]1(CC(=O)[C@H]2[C@@H]1O2)O
InChI=1S/C13H18O3/c1-2-3-4-5-6-7-8-13(15)9-10(14)11-12(13)16-11/h2-3,5-6,11-12,15H,4,7-9H2,1H3/b3-2+,6-5+/t11-,12-,13+/m0/s1
QHVHSBUFOWIADJ-CDDKAPTLSA-N
CSID:4943246, http://www.chemspider.com/Chemical-Structure.4943246.html (accessed 16:51, May 6, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.26 (Adapted Stein & Brown method) Melting Pt (deg C): 103.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-006 (Modified Grain method) Subcooled liquid VP: 1.29E-005 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): 137.5 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.744E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -8.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2257 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7630 (weeks ) Biowin4 (Primary Survey Model) : 3.6107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4557 Biowin6 (MITI Non-Linear Model): 0.2032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8018 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00172 Pa (1.29E-005 mm Hg) Log Koa (Koawin est ): 11.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00174 Octanol/air (Koa) model: 0.161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0593 Mackay model : 0.122 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.6126 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 138.8125 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.038 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0909 (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 : 4.276E-005 L/mol-sec Ka Half-Life at pH 7: 5136.200 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.912 (BCF = 81.58) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 9.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.54E+006 hours (3.975E+005 days) Half-Life from Model Lake : 1.041E+008 hours (4.336E+006 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.00166 0.701 1000 Water 16.5 360 1000 Soil 83 720 1000 Sediment 0.585 3.24e+003 0 Persistence Time: 771 hr
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