Try beta.chemspider
- Double-bond stereo
(2E)-1-[2,4-Dihydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-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
InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+
IIWLGOCXDBSFCM-RMKNXTFCSA-N
CSID:8492534, http://www.chemspider.com/Chemical-Structure.8492534.html (accessed 17:08, May 16, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.55 (Adapted Stein & Brown method) Melting Pt (deg C): 234.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-014 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 23.41 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 763.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.953E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -19.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2708 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5543 (weeks-months) Biowin4 (Primary Survey Model) : 3.5482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2373 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2209 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): 9.19E-010 Pa (6.89E-012 mm Hg) Log Koa (Koawin est ): 23.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+003 Octanol/air (Koa) model: 2.62E+010 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 = 282.1661 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 284.8261 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.293 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.038 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 733.439 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 500.072 Min (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 : 9705 Log Koc: 3.987 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 = 0.865 (BCF = 7.334) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 2.14E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.266E+017 hours (2.194E+016 days) Half-Life from Model Lake : 5.744E+018 hours (2.393E+017 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 3.1e-009 0.847 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.41 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight