3,4,5-Trimethoxybenzonitrile
COc1cc(cc(c1OC)OC)C#N
InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
OSBQUSPVORCDCU-UHFFFAOYSA-N
CSID:15105, http://www.chemspider.com/Chemical-Structure.15105.html (accessed 19:09, Apr 18, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.64 (Adapted Stein & Brown method) Melting Pt (deg C): 82.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000453 (Modified Grain method) MP (exp database): 93.8 deg C BP (exp database): 180-185 @ 10 mm Hg deg C Subcooled liquid VP: 0.0021 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): 3258 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-008 atm-m3/mole Group Method: 2.39E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.535E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -6.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3583 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5155 (weeks-months) Biowin4 (Primary Survey Model) : 3.7352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8124 Biowin6 (MITI Non-Linear Model): 0.8098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9406 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): 0.28 Pa (0.0021 mm Hg) Log Koa (Koawin est ): 7.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-005 Octanol/air (Koa) model: 6.24E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000387 Mackay model : 0.000856 Octanol/air (Koa) model: 0.000499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3422 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.2 Log Koc: 2.210 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 = 0.109 (BCF = 1.286) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 2.39E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 35.47 hours (1.478 days) Half-Life from Model Lake : 503.5 hours (20.98 days) Removal In Wastewater Treatment: Total removal: 3.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 1.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.07 8.75 1000 Water 49.1 900 1000 Soil 49.7 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 497 hr
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