Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (2S,4R,5R,11E,14S)-5-isopropenyl-12-methyl-16-oxo-3,15,18-trioxatetracyclo[12.2.1.1~7,10~.0~2,4~]octadeca-1(17),7,9,11-tetraene-8-carboxylate
CC(=C)[C@H]2Cc4oc(\C=C(/C)C[C@H]1\C=C(/C(=O)O1)[C@@H]3O[C@H]23)cc4C(=O)OC
InChI=1S/C21H22O6/c1-10(2)14-9-17-15(20(22)24-4)7-12(25-17)5-11(3)6-13-8-16(21(23)26-13)19-18(14)27-19/h5,7-8,13-14,18-19H,1,6,9H2,2-4H3/b11-5+/t13-,14+,18+,19-/m0/s1
YFPUHQUQZLYUPJ-ZTMBZXIHSA-N
CSID:10481435, http://www.chemspider.com/Chemical-Structure.10481435.html (accessed 18:46, Jun 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.25 (Adapted Stein & Brown method) Melting Pt (deg C): 191.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-009 (Modified Grain method) Subcooled liquid VP: 1.03E-007 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): 18.64 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.785E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6269 Biowin2 (Non-Linear Model) : 0.9550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5775 (weeks-months) Biowin4 (Primary Survey Model) : 3.6930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3471 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2103 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): 1.37E-005 Pa (1.03E-007 mm Hg) Log Koa (Koawin est ): 11.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.218 Octanol/air (Koa) model: 0.0301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.706 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.7901 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 97.318748 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.957 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3829 Log Koc: 3.583 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 = 1.462 (BCF = 28.96) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.735E+006 hours (3.64E+005 days) Half-Life from Model Lake : 9.529E+007 hours (3.97E+006 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.0058 0.234 1000 Water 17.2 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.26 8.1e+003 0 Persistence Time: 1.26e+003 hr
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