Try beta.chemspider
- Double-bond stereo
(1E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
COc1cc(ccc1O)CCC(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+
MUYJSOCNDLUHPJ-XVNBXDOJSA-N
CSID:8604661, http://www.chemspider.com/Chemical-Structure.8604661.html (accessed 03:33, Apr 24, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.76 (Adapted Stein & Brown method) Melting Pt (deg C): 220.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-012 (Modified Grain method) Subcooled liquid VP: 1.74E-010 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): 8.397 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.126E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -18.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1350 Biowin2 (Non-Linear Model) : 0.9767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2573 (weeks-months) Biowin4 (Primary Survey Model) : 3.4340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4702 Biowin6 (MITI Non-Linear Model): 0.2096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3788 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): 2.32E-008 Pa (1.74E-010 mm Hg) Log Koa (Koawin est ): 22.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 3.04E+009 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 = 121.6177 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 128.4577 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.999 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 : 5161 Log Koc: 3.713 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 = 1.774 (BCF = 59.44) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 3.2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.521E+017 hours (1.467E+016 days) Half-Life from Model Lake : 3.841E+018 hours (1.601E+017 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 1.79e-010 1.95 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.447 8.1e+003 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight