- Double-bond stereo
(4E,6E)-1,7-Bis(4-hydroxyphenyl)-4,6-heptadien-3-one
C1=CC(=CC=C1CCC(=O)/C=C/C=C/C2=CC=C(C=C2)O)O
InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
QIROPQQWKBMABC-ZPUQHVIOSA-N
CSID:8789085, http://www.chemspider.com/Chemical-Structure.8789085.html (accessed 01:36, Mar 29, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.36 (Adapted Stein & Brown method) Melting Pt (deg C): 189.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-010 (Modified Grain method) Subcooled liquid VP: 1.51E-008 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): 17.75 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.83 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 : 1.71E-015 atm-m3/mole Group Method: 4.66E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.262E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -13.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9005 Biowin2 (Non-Linear Model) : 0.6836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5641 (weeks-months) Biowin4 (Primary Survey Model) : 3.4117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1669 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5477 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): 2.01E-006 Pa (1.51E-008 mm Hg) Log Koa (Koawin est ): 17.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49 Octanol/air (Koa) model: 3.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.5202 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.068E+005 Log Koc: 5.028 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 = 2.413 (BCF = 259) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 4.66E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.156E+013 hours (8.981E+011 days) Half-Life from Model Lake : 2.352E+014 hours (9.798E+012 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 2.53e-008 0.869 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.82 8.1e+003 0 Persistence Time: 1.89e+003 hr
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