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(2E,4E)-5-(2-Furyl)-2,4-pentadienoate
[O-]C(=O)/C=C/C=C/c1occc1
InChI=1S/C9H8O3/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H,(H,10,11)/p-1/b4-1+,6-2+
HVXXQBBWVWERDN-NKZTZDQQSA-M
CSID:5609142, http://www.chemspider.com/Chemical-Structure.5609142.html (accessed 03:28, May 4, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.21 (Adapted Stein & Brown method) Melting Pt (deg C): 80.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000698 (Modified Grain method) Subcooled liquid VP: 0.00239 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): 2118 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1949.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.118E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -6.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7421 Biowin2 (Non-Linear Model) : 0.7893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2010 (weeks ) Biowin4 (Primary Survey Model) : 3.9965 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4543 Biowin6 (MITI Non-Linear Model): 0.3533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4425 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): 0.319 Pa (0.00239 mm Hg) Log Koa (Koawin est ): 8.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-006 Octanol/air (Koa) model: 5.97E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00034 Mackay model : 0.000753 Octanol/air (Koa) model: 0.00475 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2963 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 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): 0.000546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.07 Log Koc: 1.950 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 = 0.500 (BCF = 3.162) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.602E+004 hours (1918 days) Half-Life from Model Lake : 5.022E+005 hours (2.092E+004 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.103 1.43 1000 Water 26.5 360 1000 Soil 73.2 720 1000 Sediment 0.121 3.24e+003 0 Persistence Time: 502 hr
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