Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,4aS,6S,7R,7aS)-7-Hydroxy-4,7-bis(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate
CC(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/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(24(22,30)13-26)32-20(28)8-5-15-3-6-17(27)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5-/t18-,19+,22-,23+,24-/m1/s1
RJHVTZAZDRWBJX-BPJBXTEKSA-N
CSID:9571971, http://www.chemspider.com/Chemical-Structure.9571971.html (accessed 13:26, May 21, 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) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.74 (Adapted Stein & Brown method) Melting Pt (deg C): 254.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-017 (Modified Grain method) Subcooled liquid VP: 1.94E-014 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): 867.4 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3055e+005 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 : 1.80E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.280E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -18.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7777 Biowin2 (Non-Linear Model) : 0.9303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6131 (weeks-months) Biowin4 (Primary Survey Model) : 3.7738 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6986 Biowin6 (MITI Non-Linear Model): 0.1634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1230 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): 2.59E-012 Pa (1.94E-014 mm Hg) Log Koa (Koawin est ): 18.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+006 Octanol/air (Koa) model: 2.42E+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 = 225.8662 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 228.5262 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.562 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 : 108.6 Log Koc: 2.036 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 = 0.500 (BCF = 3.162) log Kow used: 0.86 (estimated) Volatilization from Water: Henry LC: 1.8E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.995E+016 hours (2.915E+015 days) Half-Life from Model Lake : 7.631E+017 hours (3.18E+016 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.88e-005 0.442 1000 Water 42 900 1000 Soil 57.9 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.03e+003 hr
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