Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1E,2R,3R)-2-(3,5-Dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-4,6-indanediol
c1cc(ccc1/C=C\2/c3cc(cc(c3[C@H]([C@@H]2c4cc(cc(c4)O)O)c5ccc(cc5)O)O)O)O
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1
BIQMSWPBPAKGSE-PBSLAQMISA-N
CSID:4476724, http://www.chemspider.com/Chemical-Structure.4476724.html (accessed 21:34, Apr 26, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.43 (Adapted Stein & Brown method) Melting Pt (deg C): 316.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-021 (Modified Grain method) Subcooled liquid VP: 2.78E-018 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): 0.1452 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.931E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -23.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4212 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5906 (weeks-months) Biowin4 (Primary Survey Model) : 3.4726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0287 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0085 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): 3.71E-016 Pa (2.78E-018 mm Hg) Log Koa (Koawin est ): 28.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+009 Octanol/air (Koa) model: 6.78E+015 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 = 566.7700 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.588 Min Ozone Reaction: OVERALL Ozone Rate Constant = 411.479980 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.010 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 : 1.077E+006 Log Koc: 6.032 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 = 3.414 (BCF = 2595) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.94E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.434E+021 hours (2.681E+020 days) Half-Life from Model Lake : 7.019E+022 hours (2.924E+021 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 8.35e-007 0.0582 1000 Water 6.33 900 1000 Soil 64.1 1.8e+003 1000 Sediment 29.5 8.1e+003 0 Persistence Time: 2.56e+003 hr
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