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- Double-bond stereo
(3Z)-3-(4-Chlorobenzylidene)-5-(2,4-dimethoxyphenyl)-2(3H)-furanone
COc1ccc(c(c1)OC)C2=C/C(=C/c3ccc(cc3)Cl)/C(=O)O2
InChI=1S/C19H15ClO4/c1-22-15-7-8-16(17(11-15)23-2)18-10-13(19(21)24-18)9-12-3-5-14(20)6-4-12/h3-11H,1-2H3/b13-9-
IJXLRZVGNAACSL-LCYFTJDESA-N
CSID:1688384, http://www.chemspider.com/Chemical-Structure.1688384.html (accessed 10:50, May 21, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.12 (Adapted Stein & Brown method) Melting Pt (deg C): 186.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-009 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 2.204 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.423E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -7.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8399 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2590 (weeks-months) Biowin4 (Primary Survey Model) : 3.5710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5035 Biowin6 (MITI Non-Linear Model): 0.1735 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0125 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): 1.73E-005 Pa (1.3E-007 mm Hg) Log Koa (Koawin est ): 11.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.173 Octanol/air (Koa) model: 0.0461 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.862 Mackay model : 0.933 Octanol/air (Koa) model: 0.787 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.6592 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.314 Min Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.573E+004 Log Koc: 4.197 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 = 2.449 (BCF = 281.1) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.775E+005 hours (2.823E+004 days) Half-Life from Model Lake : 7.391E+006 hours (3.08E+005 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00745 0.186 1000 Water 16.4 900 1000 Soil 78.8 1.8e+003 1000 Sediment 4.78 8.1e+003 0 Persistence Time: 1.14e+003 hr
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