- 3 of 3 defined stereocentres
(10R,11S,12R)-12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one
C[C@@H]1[C@H](Oc2c3c(c4c(cc(=O)oc4c2[C@@H]1O)c5ccccc5)OC(C=C3)(C)C)C
InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m1/s1
BXENDTPSKAICGV-ZMOMAAQPSA-N
CSID:400876, http://www.chemspider.com/Chemical-Structure.400876.html (accessed 01:57, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.24 (Adapted Stein & Brown method) Melting Pt (deg C): 241.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method) Subcooled liquid VP: 2.41E-012 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): 1.498 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.908E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -12.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0959 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2992 (weeks-months) Biowin4 (Primary Survey Model) : 3.6283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5482 Biowin6 (MITI Non-Linear Model): 0.1314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4767 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): 3.21E-010 Pa (2.41E-012 mm Hg) Log Koa (Koawin est ): 16.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+003 Octanol/air (Koa) model: 7.76E+003 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 = 314.0841 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.519 Min Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 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 : 1.242E+004 Log Koc: 4.094 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 = 2.720 (BCF = 524.7) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 2.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.528E+010 hours (2.303E+009 days) Half-Life from Model Lake : 6.031E+011 hours (2.513E+010 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0149 0.451 1000 Water 14.5 900 1000 Soil 75.9 1.8e+003 1000 Sediment 9.51 8.1e+003 0 Persistence Time: 1.27e+003 hr
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