- Double-bond stereo
- 2 of 2 defined stereocentres
(9R,10R)-9-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
LYUZYPKZQDYMEE-YRCPKEQFSA-N
CSID:4444773, http://www.chemspider.com/Chemical-Structure.4444773.html (accessed 07:35, Mar 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.28 (Adapted Stein & Brown method) Melting Pt (deg C): 171.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-009 (Modified Grain method) Subcooled liquid VP: 9.68E-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): 2.897 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.142E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -9.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0341 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4957 (weeks-months) Biowin4 (Primary Survey Model) : 3.9008 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8964 Biowin6 (MITI Non-Linear Model): 0.7284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4587 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): 1.29E-005 Pa (9.68E-008 mm Hg) Log Koa (Koawin est ): 13.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.232 Octanol/air (Koa) model: 7.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2329 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.506 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 Hrs Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.221E+004 Log Koc: 4.347 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 = 2.102 (BCF = 126.6) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 3.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.346E+008 hours (1.394E+007 days) Half-Life from Model Lake : 3.65E+009 hours (1.521E+008 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.000298 1.48 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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