- Double-bond stereo
- 1 of 2 defined stereocentres
2-Methoxy-4-{(3S)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol
C/C=C/c1cc2c(c(c1)OC)OC([C@H]2C)c3ccc(c(c3)OC)O
InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19?/m0/s1
ITDOFWOJEDZPCF-WSQXBVHWSA-N
CSID:4532165, http://www.chemspider.com/Chemical-Structure.4532165.html (accessed 06:21, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.33 (Adapted Stein & Brown method) Melting Pt (deg C): 181.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-009 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.2551 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30503 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.212E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -9.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1584 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2850 (weeks-months) Biowin4 (Primary Survey Model) : 3.5793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4266 Biowin6 (MITI Non-Linear Model): 0.2350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4601 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): 2.11E-005 Pa (1.58E-007 mm Hg) Log Koa (Koawin est ): 15.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.837 Mackay model : 0.919 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.9571 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 153.5571 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.135E+005 Log Koc: 5.496 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 = 3.382 (BCF = 2408) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 4.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.176E+008 hours (9.069E+006 days) Half-Life from Model Lake : 2.374E+009 hours (9.893E+007 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.000207 1.22 1000 Water 6.56 900 1000 Soil 65.2 1.8e+003 1000 Sediment 28.3 8.1e+003 0 Persistence Time: 2.51e+003 hr
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