Try beta.chemspider
- Double-bond stereo
Methyl (2Z)-2-(2-furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-5-carboxylate
COC(=O)c1ccc2c(c1)C(=O)/C(=C/c3ccco3)/O2
InChI=1S/C15H10O5/c1-18-15(17)9-4-5-12-11(7-9)14(16)13(20-12)8-10-3-2-6-19-10/h2-8H,1H3/b13-8-
ITTQFJCZHZMAHO-JYRVWZFOSA-N
CSID:4872048, http://www.chemspider.com/Chemical-Structure.4872048.html (accessed 18:30, Apr 25, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.04 (Adapted Stein & Brown method) Melting Pt (deg C): 143.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-007 (Modified Grain method) Subcooled liquid VP: 1.53E-005 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): 87.8 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.941E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -7.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9318 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6616 (weeks-months) Biowin4 (Primary Survey Model) : 3.7417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6208 Biowin6 (MITI Non-Linear Model): 0.5238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0684 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): 0.00204 Pa (1.53E-005 mm Hg) Log Koa (Koawin est ): 9.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00147 Octanol/air (Koa) model: 0.00188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0504 Mackay model : 0.105 Octanol/air (Koa) model: 0.131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.0069 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 374.9 Log Koc: 2.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.392E-001 L/mol-sec Kb Half-Life at pH 8: 33.534 days Kb Half-Life at pH 7: 335.338 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.549 (BCF = 3.54) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.869E+005 hours (2.445E+004 days) Half-Life from Model Lake : 6.402E+006 hours (2.668E+005 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.0116 1.48 1000 Water 15.5 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.19 8.1e+003 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight