Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,2R)-2-Hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-phenylethyl (2E)-3-phenylacrylate
c1ccc(cc1)/C=C/C(=O)O[C@H](c2ccccc2)[C@H]([C@H]3[C@H](C=CC(=O)O3)O)O
InChI=1S/C22H20O6/c23-17-12-14-19(25)28-22(17)20(26)21(16-9-5-2-6-10-16)27-18(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-23,26H/b13-11+/t17-,20+,21+,22+/m0/s1
HCJURVKKVSCZRL-VTWBULIDSA-N
CSID:4944613, http://www.chemspider.com/Chemical-Structure.4944613.html (accessed 11:57, May 11, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.09 (Adapted Stein & Brown method) Melting Pt (deg C): 227.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.41E-015 (Modified Grain method) Subcooled liquid VP: 1.11E-012 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): 274.8 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.73 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 : 6.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.350E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -13.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4884 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0029 (weeks ) Biowin4 (Primary Survey Model) : 4.0255 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6616 Biowin6 (MITI Non-Linear Model): 0.4167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5794 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): 1.48E-010 Pa (1.11E-012 mm Hg) Log Koa (Koawin est ): 14.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+004 Octanol/air (Koa) model: 206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.8974 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.5574 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.900 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147 Log Koc: 2.167 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 = -0.297 (BCF = 0.5046) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 6.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+012 hours (6.966E+010 days) Half-Life from Model Lake : 1.824E+013 hours (7.6E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.01 1000 Water 31.2 360 1000 Soil 68.8 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 620 hr
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