Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R,10S)-2,10-Bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-8-one
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
LKCOZWLUAKSRQM-IBUUURQNSA-N
CSID:8631931, http://www.chemspider.com/Chemical-Structure.8631931.html (accessed 04:02, Apr 28, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.40 (Adapted Stein & Brown method) Melting Pt (deg C): 322.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-022 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 4384 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 469.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.545E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -25.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1943 Biowin2 (Non-Linear Model) : 0.9754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8015 (weeks ) Biowin4 (Primary Survey Model) : 3.7634 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3785 Biowin6 (MITI Non-Linear Model): 0.0681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4441 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): 1.47E-016 Pa (1.1E-018 mm Hg) Log Koa (Koawin est ): 26.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+010 Octanol/air (Koa) model: 6.93E+013 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 = 485.5862 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.859 Min Ozone Reaction: OVERALL Ozone Rate Constant = 27.462500 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.002 Hrs 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 : 1428 Log Koc: 3.155 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: 0.71 (estimated) Volatilization from Water: Henry LC: 4.44E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.805E+024 hours (1.169E+023 days) Half-Life from Model Lake : 3.06E+025 hours (1.275E+024 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.17e-008 0.346 1000 Water 36.5 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 596 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight