- Double-bond stereo
2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenol
Cc1cc(cc(c1O)C)/C=C/c2cccs2
InChI=1S/C14H14OS/c1-10-8-12(9-11(2)14(10)15)5-6-13-4-3-7-16-13/h3-9,15H,1-2H3/b6-5+
CUTHZVKEIWXBMP-AATRIKPKSA-N
CSID:4943646, http://www.chemspider.com/Chemical-Structure.4943646.html (accessed 11:18, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.19 (Adapted Stein & Brown method) Melting Pt (deg C): 132.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method) Subcooled liquid VP: 1.81E-005 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): 6.71 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.775E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -6.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8630 Biowin2 (Non-Linear Model) : 0.8583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5969 (weeks-months) Biowin4 (Primary Survey Model) : 3.4181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2275 Biowin6 (MITI Non-Linear Model): 0.0860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4509 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): 0.00241 Pa (1.81E-005 mm Hg) Log Koa (Koawin est ): 11.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 0.0643 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.043 Mackay model : 0.0905 Octanol/air (Koa) model: 0.837 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.3725 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 81.9725 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.566 Hrs (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 = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.999E+004 Log Koc: 4.699 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 = 3.118 (BCF = 1313) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 8.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+005 hours (4346 days) Half-Life from Model Lake : 1.138E+006 hours (4.741E+004 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0247 1.34 1000 Water 10.4 900 1000 Soil 67.8 1.8e+003 1000 Sediment 21.8 8.1e+003 0 Persistence Time: 1.67e+003 hr
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