Try beta.chemspider
- 2 of 2 defined stereocentres
(9R,10S)-5-Methoxy-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromene-9,10-diyl diacetate
CC(=O)O[C@@H]1[C@H](C(OC2=CC(=C3C(=O)C=C(OC3=C12)C4=CC=CC=C4)OC)(C)C)OC(=O)C
InChI=1S/C25H24O8/c1-13(26)30-23-21-19(33-25(3,4)24(23)31-14(2)27)12-18(29-5)20-16(28)11-17(32-22(20)21)15-9-7-6-8-10-15/h6-12,23-24H,1-5H3/t23-,24+/m0/s1
WFAOFDKMYNXISN-BJKOFHAPSA-N
CSID:9256052, http://www.chemspider.com/Chemical-Structure.9256052.html (accessed 19:55, May 14, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.43 (Adapted Stein & Brown method) Melting Pt (deg C): 225.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-011 (Modified Grain method) Subcooled liquid VP: 5.2E-009 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): 0.2506 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.671E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -13.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2272 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0928 (months ) Biowin4 (Primary Survey Model) : 3.7135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8848 Biowin6 (MITI Non-Linear Model): 0.6308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2345 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): 6.93E-007 Pa (5.2E-009 mm Hg) Log Koa (Koawin est ): 17.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.33 Octanol/air (Koa) model: 1.85E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.4616 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5972 Log Koc: 3.776 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.444E-002 L/mol-sec Kb Half-Life at pH 8: 124.494 days Kb Half-Life at pH 7: 3.408 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.849 (BCF = 70.62) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 8.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.528E+012 hours (6.367E+010 days) Half-Life from Model Lake : 1.667E+013 hours (6.946E+011 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 9.31e-007 0.739 1000 Water 7.88 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.16 1.3e+004 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight