Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-2-(3,4-Dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
CC(=CCC/C(=C/Cc1c(cc2c(c1O)C(=O)C[C@H](O2)c3ccc(c(c3)O)O)O)/C)C
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
XCYSQFHYFNWYFP-CEMXSPGASA-N
CSID:554888, http://www.chemspider.com/Chemical-Structure.554888.html (accessed 04:29, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.15 (Adapted Stein & Brown method) Melting Pt (deg C): 264.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-016 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 0.01323 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.550E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -17.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2021 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3312 (weeks-months) Biowin4 (Primary Survey Model) : 3.3804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1187 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0209 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): 3.44E-011 Pa (2.58E-013 mm Hg) Log Koa (Koawin est ): 24.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72E+004 Octanol/air (Koa) model: 7.8E+011 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 = 425.0139 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.120 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 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 : 3.401E+006 Log Koc: 6.532 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 = 3.682 (BCF = 4812) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 4.64E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.6E+016 hours (1.083E+015 days) Half-Life from Model Lake : 2.836E+017 hours (1.182E+016 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 1.01e-006 0.209 1000 Water 1.91 900 1000 Soil 41.8 1.8e+003 1000 Sediment 56.3 8.1e+003 0 Persistence Time: 3.93e+003 hr
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