- Double-bond stereo
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]-2,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C2=CC(=CC(=C2)OC)OC
InChI=1S/C24H32O3/c1-23(2,3)20-13-17(14-21(22(20)25)24(4,5)6)10-9-16-11-18(26-7)15-19(12-16)27-8/h9-15,25H,1-8H3/b10-9+
MPUREFBGFHHVBA-MDZDMXLPSA-N
CSID:9374549, http://www.chemspider.com/Chemical-Structure.9374549.html (accessed 01:51, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.21 (Adapted Stein & Brown method) Melting Pt (deg C): 188.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-009 (Modified Grain method) Subcooled liquid VP: 8.56E-008 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): 0.01356 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0090437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-010 atm-m3/mole Group Method: 1.90E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.008E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -7.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.4340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9007 (months ) Biowin4 (Primary Survey Model) : 3.2031 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2625 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6564 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): 1.14E-005 Pa (8.56E-008 mm Hg) Log Koa (Koawin est ): 15.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.263 Octanol/air (Koa) model: 296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.2029 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.8029 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.711 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.864 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): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.07E+005 Log Koc: 5.958 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 = 4.121 (BCF = 1.32e+004) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 1.9E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.916E+004 hours (2465 days) Half-Life from Model Lake : 6.455E+005 hours (2.69E+004 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00675 0.681 1000 Water 1.51 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.64e+003 hr
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