Try beta.chemspider
- Double-bond stereo
(2E)-1-[2,4-Dihydroxy-3-(2-hydroxy-3-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
CC(C)(C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)OC
InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+
YXGBQKBRCDLZMP-JXMROGBWSA-N
CSID:9433178, http://www.chemspider.com/Chemical-Structure.9433178.html (accessed 20:04, Jun 5, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.65 (Adapted Stein & Brown method) Melting Pt (deg C): 241.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-015 (Modified Grain method) Subcooled liquid VP: 2.18E-012 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): 71.18 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6561.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.283E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -20.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7242 Biowin2 (Non-Linear Model) : 0.1621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2627 (weeks-months) Biowin4 (Primary Survey Model) : 3.3388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1995 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8245 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): 2.91E-010 Pa (2.18E-012 mm Hg) Log Koa (Koawin est ): 24.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+004 Octanol/air (Koa) model: 3.12E+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 = 253.2910 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 255.9510 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1516 Log Koc: 3.181 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 = 0.252 (BCF = 1.787) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.85E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.121E+019 hours (1.717E+018 days) Half-Life from Model Lake : 4.496E+020 hours (1.873E+019 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 1.42e-010 0.976 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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