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- Double-bond stereo
(3Z)-3-Butylidene-4,5-dihydro-2-benzofuran-1(3H)-one
CCC/C=C\1/C2=C(C=CCC2)C(=O)O1
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
IQVQXVFMNOFTMU-FLIBITNWSA-N
CSID:4477434, http://www.chemspider.com/Chemical-Structure.4477434.html (accessed 12:32, Apr 24, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.83 (Adapted Stein & Brown method) Melting Pt (deg C): 74.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000167 (Modified Grain method) Subcooled liquid VP: 0.00049 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): 246.2 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.698E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -1.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9396 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2173 (weeks ) Biowin4 (Primary Survey Model) : 4.0713 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6472 Biowin6 (MITI Non-Linear Model): 0.7144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2020 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0653 Pa (0.00049 mm Hg) Log Koa (Koawin est ): 4.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E-005 Octanol/air (Koa) model: 2.54E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00366 Octanol/air (Koa) model: 2.03E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.9526 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.110 Min Ozone Reaction: OVERALL Ozone Rate Constant = 411.807526 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.007 Min Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 584.4 Log Koc: 2.767 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 = 1.373 (BCF = 23.6) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 0.00116 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104 hours Half-Life from Model Lake : 138.6 hours (5.775 days) Removal In Wastewater Treatment: Total removal: 34.66 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.92 percent Total to Air: 31.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0236 0.062 1000 Water 28.4 360 1000 Soil 71.3 720 1000 Sediment 0.272 3.24e+003 0 Persistence Time: 241 hr
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