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- Double-bond stereo
2,4-Bis(2-methyl-2-propanyl)-6-[(E)-2-phenylvinyl]phenol
Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)\C=C\c2ccccc2
InChI=1S/C22H28O/c1-21(2,3)18-14-17(13-12-16-10-8-7-9-11-16)20(23)19(15-18)22(4,5)6/h7-15,23H,1-6H3/b13-12+
NMRCXGYDFIKUHH-OUKQBFOZSA-N
CSID:9110990, http://www.chemspider.com/Chemical-Structure.9110990.html (accessed 15:28, Jul 6, 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) = 7.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.90 (Adapted Stein & Brown method) Melting Pt (deg C): 147.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-008 (Modified Grain method) Subcooled liquid VP: 1.56E-006 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): 0.008027 log Kow used: 7.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-008 atm-m3/mole Group Method: 2.87E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.495E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.86 (KowWin est) Log Kaw used: -5.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4767 Biowin2 (Non-Linear Model) : 0.1081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1716 (months ) Biowin4 (Primary Survey Model) : 3.1404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0663 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8260 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): 0.000208 Pa (1.56E-006 mm Hg) Log Koa (Koawin est ): 13.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0144 Octanol/air (Koa) model: 5.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.343 Mackay model : 0.536 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5023 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.1023 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.756 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): 0.439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.79E+006 Log Koc: 6.253 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 = 3.178 (BCF = 1506) log Kow used: 7.86 (estimated) Volatilization from Water: Henry LC: 2.87E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.583E+004 hours (1493 days) Half-Life from Model Lake : 3.91E+005 hours (1.629E+004 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0121 1.4 1000 Water 1.38 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.84e+003 hr
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