- Double-bond stereo
- 4 of 4 defined stereocentres
Ethyl (2E,6R)-3,6-anhydro-2-deoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-O-isopropylidene-L-erythro-hex-2-enonate
O=C(OCC)\C=C1\O[C@@H]([C@@H]2OC(O[C@H]12)(C)C)[C@@H]3OC(OC3)(C)C
InChI=1S/C16H24O7/c1-6-18-11(17)7-9-13-14(23-16(4,5)22-13)12(20-9)10-8-19-15(2,3)21-10/h7,10,12-14H,6,8H2,1-5H3/b9-7+/t10-,12-,13-,14+/m1/s1
FUTRYGKLGAHISW-HXJBIKGWSA-N
CSID:9957087, http://www.chemspider.com/Chemical-Structure.9957087.html (accessed 12:19, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.25 (Adapted Stein & Brown method) Melting Pt (deg C): 136.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-006 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 406.9 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6344.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -10.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3393 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1461 (months ) Biowin4 (Primary Survey Model) : 3.2474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3487 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3544 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): 0.00393 Pa (2.95E-005 mm Hg) Log Koa (Koawin est ): 12.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000763 Octanol/air (Koa) model: 0.351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0268 Mackay model : 0.0575 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8023 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.0422 (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 Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.483 (BCF = 3.043) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+009 hours (7.442E+007 days) Half-Life from Model Lake : 1.948E+010 hours (8.119E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 5.51e-006 1.88 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight