Try beta.chemspider
- Double-bond stereo
3-[(4E)-5-(2,5-Dihydroxyphenyl)-3-hydroxy-3-methyl-4-penten-1-yl]-6-hydroxy-2,4-dimethylbenzaldehyde
O=Cc1c(c(c(cc1O)C)CCC(O)(\C=C\c2cc(O)ccc2O)C)C
InChI=1S/C21H24O5/c1-13-10-20(25)18(12-22)14(2)17(13)7-9-21(3,26)8-6-15-11-16(23)4-5-19(15)24/h4-6,8,10-12,23-26H,7,9H2,1-3H3/b8-6+
KIRQMFOOLNMKGC-SOFGYWHQSA-N
CSID:8603774, http://www.chemspider.com/Chemical-Structure.8603774.html (accessed 02:33, Jul 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.26 (Adapted Stein & Brown method) Melting Pt (deg C): 229.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-011 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): 3.32 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.400E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -17.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1900 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1663 (months ) Biowin4 (Primary Survey Model) : 3.2902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4458 Biowin6 (MITI Non-Linear Model): 0.1571 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5811 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (Koawin est ): 22.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+003 Octanol/air (Koa) model: 5.35E+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 = 192.8372 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 200.4372 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.640 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 : 2.292E+004 Log Koc: 4.360 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 = 3.197 (BCF = 1574) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 1.29E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.569E+015 hours (3.57E+014 days) Half-Life from Model Lake : 9.347E+016 hours (3.895E+015 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 4.29e-008 1.27 1000 Water 5.92 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.58e+003 hr
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