- Double-bond stereo
(4Z)-4-(2,4-Dimethoxybenzylidene)-6,7-dimethoxy-1,4-dihydro-3H-isochromen-3-one
COc1ccc(c(c1)OC)/C=C\2/c3cc(c(cc3COC2=O)OC)OC
InChI=1S/C20H20O6/c1-22-14-6-5-12(17(9-14)23-2)7-16-15-10-19(25-4)18(24-3)8-13(15)11-26-20(16)21/h5-10H,11H2,1-4H3/b16-7-
GLWFOYLXDXFJEA-APSNUPSMSA-N
CSID:1152441, http://www.chemspider.com/Chemical-Structure.1152441.html (accessed 04:40, Apr 20, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.53 (Adapted Stein & Brown method) Melting Pt (deg C): 202.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-010 (Modified Grain method) Subcooled liquid VP: 5.34E-008 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): 22.41 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.500E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -10.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2797 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3194 (weeks-months) Biowin4 (Primary Survey Model) : 3.8710 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7698 Biowin6 (MITI Non-Linear Model): 0.6357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8437 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): 7.12E-006 Pa (5.34E-008 mm Hg) Log Koa (Koawin est ): 13.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 4.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.2278 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.374E+004 Log Koc: 4.730 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 = 1.467 (BCF = 29.29) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.328E+009 hours (5.535E+007 days) Half-Life from Model Lake : 1.449E+010 hours (6.038E+008 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00015 0.546 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.208 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight