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- Double-bond stereo
(2E,4E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-2,4-hexadien-1-one
C/C=C/C=C/C(=O)c1cc(c(c(c1O)C)O)C
InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+
RKKPUBAAIGFXOG-YTXTXJHMSA-N
CSID:4525514, http://www.chemspider.com/Chemical-Structure.4525514.html (accessed 01:51, Jun 27, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.80 (Adapted Stein & Brown method) Melting Pt (deg C): 143.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 34.14 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6046 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 : 1.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.668E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -8.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0932 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9248 (weeks ) Biowin4 (Primary Survey Model) : 3.7018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3836 Biowin6 (MITI Non-Linear Model): 0.1822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9247 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 12.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 0.466 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.0426 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.420 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4185 Log Koc: 3.622 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 = 1.632 (BCF = 42.83) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.249E+006 hours (2.187E+005 days) Half-Life from Model Lake : 5.726E+007 hours (2.386E+006 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00442 2.51 1000 Water 15.6 360 1000 Soil 81.8 720 1000 Sediment 2.59 3.24e+003 0 Persistence Time: 792 hr
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