Try beta.chemspider
- 2 of 2 defined stereocentres
(7R,8R)-5,7-Dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
CC(=CCc1c2c(c(c3c1O[C@@H]([C@H](C3=O)O)c4ccccc4O)O)C=CC(O2)(C)C)C
InChI=1S/C25H26O6/c1-13(2)9-10-16-22-15(11-12-25(3,4)31-22)19(27)18-20(28)21(29)24(30-23(16)18)14-7-5-6-8-17(14)26/h5-9,11-12,21,24,26-27,29H,10H2,1-4H3/t21-,24+/m0/s1
TTYWGXALMUZLQM-XUZZJYLKSA-N
CSID:552763, http://www.chemspider.com/Chemical-Structure.552763.html (accessed 01:09, Apr 25, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.58 (Adapted Stein & Brown method) Melting Pt (deg C): 255.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-016 (Modified Grain method) Subcooled liquid VP: 2.7E-013 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): 0.4774 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.676E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -12.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0782 Biowin2 (Non-Linear Model) : 0.9449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1126 (months ) Biowin4 (Primary Survey Model) : 3.3571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3207 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2096 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): 3.6E-011 Pa (2.7E-013 mm Hg) Log Koa (Koawin est ): 18.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+004 Octanol/air (Koa) model: 5.13E+005 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 = 398.2944 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.335 Min Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 Min Reaction With Nitrate Radicals May Be Important! 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 : 2.164E+004 Log Koc: 4.335 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 = 2.749 (BCF = 561.5) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 4.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.766E+011 hours (1.153E+010 days) Half-Life from Model Lake : 3.018E+012 hours (1.257E+011 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00458 0.313 1000 Water 4.93 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 48.1 1.3e+004 0 Persistence Time: 3.1e+003 hr
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