Try beta.chemspider
5-[7-Methoxy-3-methyl-5-(1-propen-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
CC=Cc1cc2c(c(c1)OC)OC(C2C)c3ccc4c(c3)OCO4
InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3
DMMQXURQRMNSBM-UHFFFAOYSA-N
CSID:2642969, http://www.chemspider.com/Chemical-Structure.2642969.html (accessed 15:42, May 19, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.83 (Adapted Stein & Brown method) Melting Pt (deg C): 164.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-008 (Modified Grain method) Subcooled liquid VP: 2.3E-006 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): 0.9748 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.687E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -5.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2169 Biowin2 (Non-Linear Model) : 0.0328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2739 (weeks-months) Biowin4 (Primary Survey Model) : 3.4460 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2115 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2815 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): 0.000307 Pa (2.3E-006 mm Hg) Log Koa (Koawin est ): 9.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00978 Octanol/air (Koa) model: 0.00174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.261 Mackay model : 0.439 Octanol/air (Koa) model: 0.122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 383.6410 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 391.2410 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.074 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.684 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 16.465000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 23.289999 E-17 cm3/molecule-sec [Trans-] Half-Life = 100.227 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 70.856 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 655.2 Log Koc: 2.816 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 = 2.867 (BCF = 737) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.47E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7175 hours (299 days) Half-Life from Model Lake : 7.843E+004 hours (3268 days) Removal In Wastewater Treatment: Total removal: 62.66 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.0183 0.478 1000 Water 14.4 900 1000 Soil 71 1.8e+003 1000 Sediment 14.6 8.1e+003 0 Persistence Time: 1.23e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight