Try beta.chemspider
- Double-bond stereo
(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl 2-furoate
COc1cc(cc(c1OC)OC)/C=C\2/C(=O)c3ccc(cc3O2)OC(=O)c4ccco4
InChI=1S/C23H18O8/c1-26-19-10-13(11-20(27-2)22(19)28-3)9-18-21(24)15-7-6-14(12-17(15)31-18)30-23(25)16-5-4-8-29-16/h4-12H,1-3H3/b18-9-
ZQNBKVQLPBLRBV-NVMNQCDNSA-N
CSID:1410828, http://www.chemspider.com/Chemical-Structure.1410828.html (accessed 21:35, May 5, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.55 (Adapted Stein & Brown method) Melting Pt (deg C): 227.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-011 (Modified Grain method) Subcooled liquid VP: 4.08E-009 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): 4.167 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1352 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 : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.628E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2551 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1510 (months ) Biowin4 (Primary Survey Model) : 3.7535 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7711 Biowin6 (MITI Non-Linear Model): 0.4875 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2524 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): 5.44E-007 Pa (4.08E-009 mm Hg) Log Koa (Koawin est ): 14.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51 Octanol/air (Koa) model: 73.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.939E+004 Log Koc: 4.774 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E+000 L/mol-sec Kb Half-Life at pH 8: 1.373 days Kb Half-Life at pH 7: 13.730 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.919 (BCF = 8.291) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.55E+009 hours (3.979E+008 days) Half-Life from Model Lake : 1.042E+011 hours (4.341E+009 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.000203 0.776 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.396 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight