Try beta.chemspider
- 2 of 4 defined stereocentres
(9R,10R)-10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 2,3-dimethyl-2-oxiranecarboxylate
CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](c3c(ccc4c3oc(=O)cc4)OC2(C)C)OC(=O)C
InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1
JATBXVRRSYYPIL-SKGLXBPESA-N
CSID:390652, http://www.chemspider.com/Chemical-Structure.390652.html (accessed 22:06, Jun 15, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.70 (Adapted Stein & Brown method) Melting Pt (deg C): 185.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-009 (Modified Grain method) Subcooled liquid VP: 8.92E-008 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): 72.07 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 736 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 : 4.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.381E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -9.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0159 Biowin2 (Non-Linear Model) : 0.3160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2890 (weeks-months) Biowin4 (Primary Survey Model) : 3.6277 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7485 Biowin6 (MITI Non-Linear Model): 0.2065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4049 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): 1.19E-005 Pa (8.92E-008 mm Hg) Log Koa (Koawin est ): 11.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.252 Octanol/air (Koa) model: 0.109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.7368 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.086 Min Ozone Reaction: OVERALL Ozone Rate Constant = 27.135000 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.014 Hrs Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 282.9 Log Koc: 2.452 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 = 0.755 (BCF = 5.684) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 4.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.757E+008 hours (1.149E+007 days) Half-Life from Model Lake : 3.008E+009 hours (1.253E+008 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.000559 0.448 1000 Water 25.3 900 1000 Soil 74.7 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.35e+003 hr
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