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- Double-bond stereo
- 1 of 1 defined stereocentres
(3Z,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzylidene)dihydro-2(3H)-furanone
COc1cc(cc(c1OC)OC)/C=C\2/[C@H](COC2=O)Cc3ccc4c(c3)OCO4
InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7-/t15-/m0/s1
CJLVKDPRUXBTJQ-BESIOYJRSA-N
CSID:557006, http://www.chemspider.com/Chemical-Structure.557006.html (accessed 18:01, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.79 (Adapted Stein & Brown method) Melting Pt (deg C): 225.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-011 (Modified Grain method) Subcooled liquid VP: 5.4E-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): 55.88 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.584E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -9.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4331 Biowin2 (Non-Linear Model) : 0.7886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2672 (weeks-months) Biowin4 (Primary Survey Model) : 3.7138 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6030 Biowin6 (MITI Non-Linear Model): 0.1693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1292 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): 7.2E-007 Pa (5.4E-009 mm Hg) Log Koa (Koawin est ): 11.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17 Octanol/air (Koa) model: 0.0571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.821 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 503.7510 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.288 Min Ozone Reaction: OVERALL Ozone Rate Constant = 23.289999 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.181 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 618.8 Log Koc: 2.792 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 = 0.877 (BCF = 7.528) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.904E+007 hours (4.127E+006 days) Half-Life from Model Lake : 1.08E+009 hours (4.502E+007 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.0115 0.356 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.03e+003 hr
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