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- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylate
O=C(OC)\C=C\c3cc2c(O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2CO)c(OC)c3
InChI=1S/C21H22O7/c1-25-17-10-13(5-6-16(17)23)20-15(11-22)14-8-12(4-7-19(24)27-3)9-18(26-2)21(14)28-20/h4-10,15,20,22-23H,11H2,1-3H3/b7-4+/t15-,20+/m1/s1
DPDJZJNYBSGDHT-PGLKTIABSA-N
CSID:9903474, http://www.chemspider.com/Chemical-Structure.9903474.html (accessed 04:22, Jul 3, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.56 (Adapted Stein & Brown method) Melting Pt (deg C): 222.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-013 (Modified Grain method) Subcooled liquid VP: 4.38E-011 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): 41.29 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.187E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -17.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4627 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4526 (weeks-months) Biowin4 (Primary Survey Model) : 3.8512 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8020 Biowin6 (MITI Non-Linear Model): 0.7207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8703 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): 5.84E-009 Pa (4.38E-011 mm Hg) Log Koa (Koawin est ): 20.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 514 Octanol/air (Koa) model: 2.74E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.7235 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.3836 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.103 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4957 Log Koc: 3.695 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.872 (BCF = 7.444) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.77E+015 hours (2.821E+014 days) Half-Life from Model Lake : 7.385E+016 hours (3.077E+015 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 3.91e-008 2.08 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.238 8.1e+003 0 Persistence Time: 1.76e+003 hr
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