- 1 of 1 defined stereocentres
(2S)-7-Hydroxy-2-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-2-methyl-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one
O=C2c3c(O[C@](c1cc(c(O)c(c1)C\C=C(/C)C)C\C=C(/C)C)(C2)C)c(c(O)cc3)C\C=C(/C)C
InChI=1S/C31H38O4/c1-19(2)8-11-22-16-24(17-23(29(22)34)12-9-20(3)4)31(7)18-28(33)26-14-15-27(32)25(30(26)35-31)13-10-21(5)6/h8-10,14-17,32,34H,11-13,18H2,1-7H3/t31-/m0/s1
CIFFQAKTNOJUAK-HKBQPEDESA-N
CSID:8338021, http://www.chemspider.com/Chemical-Structure.8338021.html (accessed 00:03, Apr 19, 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) = 9.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.38 (Adapted Stein & Brown method) Melting Pt (deg C): 262.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-016 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 1.598e-005 log Kow used: 9.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.818E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.83 (KowWin est) Log Kaw used: -12.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8720 Biowin2 (Non-Linear Model) : 0.4724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7458 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9382 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2839 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1952 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): 5.16E-011 Pa (3.87E-013 mm Hg) Log Koa (Koawin est ): 22.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E+004 Octanol/air (Koa) model: 3.03E+009 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 = 467.5258 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.472 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 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 : 2.862E+007 Log Koc: 7.457 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 = 0.500 (BCF = 3.162) log Kow used: 9.83 (estimated) Volatilization from Water: Henry LC: 1.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.519E+010 hours (3.966E+009 days) Half-Life from Model Lake : 1.038E+012 hours (4.327E+010 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.000679 0.154 1000 Water 0.748 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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