Try beta.chemspider
3,3',6'-Trimethoxy-4-[(3-methyl-2-buten-1-yl)oxy]-1,1':4',1''-terphenyl-2',4''-diol
O(c1ccc(cc1OC)c3c(OC)cc(c2ccc(O)cc2)c(OC)c3O)C\C=C(/C)C
InChI=1S/C26H28O6/c1-16(2)12-13-32-21-11-8-18(14-22(21)29-3)24-23(30-4)15-20(26(31-5)25(24)28)17-6-9-19(27)10-7-17/h6-12,14-15,27-28H,13H2,1-5H3
DRMJSVKKPZSZSW-UHFFFAOYSA-N
CSID:8541188, http://www.chemspider.com/Chemical-Structure.8541188.html (accessed 22:00, Jun 30, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.08 (Adapted Stein & Brown method) Melting Pt (deg C): 256.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-015 (Modified Grain method) Subcooled liquid VP: 9.12E-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): 0.06097 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-017 atm-m3/mole Group Method: 4.45E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.553E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -15.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2990 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1148 (months ) Biowin4 (Primary Survey Model) : 3.6058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4463 Biowin6 (MITI Non-Linear Model): 0.0918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5008 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): 1.22E-010 Pa (9.12E-013 mm Hg) Log Koa (Koawin est ): 21.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E+004 Octanol/air (Koa) model: 3.67E+008 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 = 295.6382 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.049 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 3.304E+007 Log Koc: 7.519 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 = 3.856 (BCF = 7179) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 4.45E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.749E+009 hours (1.145E+008 days) Half-Life from Model Lake : 2.999E+010 hours (1.249E+009 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.00475 0.368 1000 Water 3.3 1.44e+003 1000 Soil 38.6 2.88e+003 1000 Sediment 58.1 1.3e+004 0 Persistence Time: 3.65e+003 hr
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