Try beta.chemspider
- Double-bond stereo
- 2 of 4 defined stereocentres
[(3R,4R)-4-Hydroxy-5-oxotetrahydro-3-furanyl]methyl (2E)-3-(3-methyl-2-oxiranyl)acrylate
O=C(OC[C@H]1[C@@H](O)C(=O)OC1)\C=C\C2OC2C
InChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(12)15-4-7-5-16-11(14)10(7)13/h2-3,6-8,10,13H,4-5H2,1H3/b3-2+/t6?,7-,8?,10-/m1/s1
MDZROSJVVHMKCB-GTAVKRPZSA-N
CSID:8761599, http://www.chemspider.com/Chemical-Structure.8761599.html (accessed 03:36, Jul 5, 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) = -1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.43 (Adapted Stein & Brown method) Melting Pt (deg C): 122.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-008 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 1e+006 log Kow used: -1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2498e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.078E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.65 (KowWin est) Log Kaw used: -8.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7920 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0956 (weeks ) Biowin4 (Primary Survey Model) : 4.0759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9733 Biowin6 (MITI Non-Linear Model): 0.8244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8925 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): 8.05E-005 Pa (6.04E-007 mm Hg) Log Koa (Koawin est ): 6.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0373 Octanol/air (Koa) model: 1.48E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.574 Mackay model : 0.749 Octanol/air (Koa) model: 0.000119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.6114 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 30.2714 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.240 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): 0.661 (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: -1.65 (estimated) Volatilization from Water: Henry LC: 9.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006E+007 hours (4.191E+005 days) Half-Life from Model Lake : 1.097E+008 hours (4.572E+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 0.00531 7.8 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 577 hr
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