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5-Allyl-3-(4-allylphenoxy)-1,2-benzenediol
C=CCc1ccc(cc1)Oc2cc(cc(c2O)O)CC=C
InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2
OPGPFZQBCIAFLI-UHFFFAOYSA-N
CSID:91051, http://www.chemspider.com/Chemical-Structure.91051.html (accessed 16:36, May 11, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.25 (Adapted Stein & Brown method) Melting Pt (deg C): 173.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-009 (Modified Grain method) Subcooled liquid VP: 1.17E-007 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): 2.958 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.295E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0860 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4802 (weeks-months) Biowin4 (Primary Survey Model) : 3.4598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1709 Biowin6 (MITI Non-Linear Model): 0.0640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0818 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): 1.56E-005 Pa (1.17E-007 mm Hg) Log Koa (Koawin est ): 15.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.192 Octanol/air (Koa) model: 245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.874 Mackay model : 0.939 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.6092 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.339E+005 Log Koc: 5.369 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 = 3.177 (BCF = 1504) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 2.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.671E+008 hours (1.53E+007 days) Half-Life from Model Lake : 4.005E+009 hours (1.669E+008 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.00016 1.13 1000 Water 7.95 900 1000 Soil 72.2 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 2.27e+003 hr
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