Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(1S,4aS,6S,7R,7aS)-7-Hydroxy-4,7-bis(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylpentanoate
CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO
InChI=1S/C25H32O9/c1-3-15(2)10-22(30)34-24-23-19(17(12-26)13-32-24)11-20(25(23,31)14-27)33-21(29)9-6-16-4-7-18(28)8-5-16/h4-9,13,15,19-20,23-24,26-28,31H,3,10-12,14H2,1-2H3/b9-6+/t15?,19-,20+,23-,24+,25-/m1/s1
NWKWZYXSZTVTRL-ZSRQVHTGSA-N
CSID:9354110, http://www.chemspider.com/Chemical-Structure.9354110.html (accessed 10:19, Apr 29, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.34 (Adapted Stein & Brown method) Melting Pt (deg C): 259.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-017 (Modified Grain method) Subcooled liquid VP: 7.83E-015 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): 269 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39060 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.918E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -18.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7710 Biowin2 (Non-Linear Model) : 0.9163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5821 (weeks-months) Biowin4 (Primary Survey Model) : 3.7536 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7063 Biowin6 (MITI Non-Linear Model): 0.1668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1490 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): 1.04E-012 Pa (7.83E-015 mm Hg) Log Koa (Koawin est ): 19.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+006 Octanol/air (Koa) model: 5.62E+006 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 = 227.5639 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 230.2238 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 38.018749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 39.068748 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.723 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.704 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 209.8 Log Koc: 2.322 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.343E-003 L/mol-sec Kb Half-Life at pH 8: 2.351 years Kb Half-Life at pH 7: 23.508 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.308 (BCF = 0.4917) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 2.39E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.348E+016 hours (2.228E+015 days) Half-Life from Model Lake : 5.834E+017 hours (2.431E+016 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 5.79e-005 0.441 1000 Water 35.7 900 1000 Soil 64.3 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.14e+003 hr
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