- Double-bond stereo
2-Methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)vinyl]phenol
COc1ccc(cc1O)/C=C/c2cc3c(c(c2)OC)OCO3
InChI=1S/C17H16O5/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9,18H,10H2,1-2H3/b4-3+
YTVCXBVFGQEBAL-ONEGZZNKSA-N
CSID:4533272, http://www.chemspider.com/Chemical-Structure.4533272.html (accessed 03:27, Apr 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.98 (Adapted Stein & Brown method) Melting Pt (deg C): 175.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-009 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 4.585 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-014 atm-m3/mole Group Method: 5.23E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.489E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -11.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2480 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3594 (weeks-months) Biowin4 (Primary Survey Model) : 3.7626 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7379 Biowin6 (MITI Non-Linear Model): 0.6384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7255 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): 4.79E-005 Pa (3.59E-007 mm Hg) Log Koa (Koawin est ): 15.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0627 Octanol/air (Koa) model: 1.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.694 Mackay model : 0.834 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.3870 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 267.9870 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.576 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.737 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.072E+005 Log Koc: 5.030 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 = 2.389 (BCF = 244.9) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.94E+004 hours (808.4 days) Half-Life from Model Lake : 2.118E+005 hours (8825 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.028 0.679 1000 Water 16.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 4.05 8.1e+003 0 Persistence Time: 1.12e+003 hr
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