Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (1R,4aS,6S,7R,7aS)-6-({[(2S,3S,4S)-3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-yl]carbonyl}oxy)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@H]([C@@H]3CC(=O)OC)C=O)C
InChI=1S/C22H28O10/c1-10-17(5-13-16(20(25)29-4)9-31-22(27)19(10)13)32-21(26)15-8-30-11(2)14(7-23)12(15)6-18(24)28-3/h7-14,17,19,22,27H,5-6H2,1-4H3/t10-,11-,12-,13+,14+,17-,19+,22+/m0/s1
OGVKQJQFXCWBTO-ZNIMCIPQSA-N
CSID:8751000, http://www.chemspider.com/Chemical-Structure.8751000.html (accessed 22:57, Jul 6, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.51 (Adapted Stein & Brown method) Melting Pt (deg C): 200.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-013 (Modified Grain method) Subcooled liquid VP: 6.71E-011 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): 7336 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1201e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.661E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -17.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8033 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7849 (weeks ) Biowin4 (Primary Survey Model) : 4.1884 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1555 Biowin6 (MITI Non-Linear Model): 0.5252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8487 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): 8.95E-009 Pa (6.71E-011 mm Hg) Log Koa (Koawin est ): 16.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 335 Octanol/air (Koa) model: 2.17E+004 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 = 219.6874 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 11.375000 E-17 cm3/molecule-sec Half-Life = 0.101 Days (at 7E11 mol/cm3) Half-Life = 2.418 Hrs 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 : 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 : 2.145E-002 L/mol-sec Kb Half-Life at pH 8: 1.024 years Kb Half-Life at pH 7: 10.237 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.23 (estimated) Volatilization from Water: Henry LC: 1.63E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.64E+015 hours (3.184E+014 days) Half-Life from Model Lake : 8.335E+016 hours (3.473E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.7e-008 0.788 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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