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- Double-bond stereo
3-Methoxy-4-(3-methyl-2-buten-1-yl)-5-[(E)-2-phenylvinyl]phenol
CC(=CCc1c(cc(cc1OC)O)/C=C/c2ccccc2)C
InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+
NFAWEPOBHKEHPO-ZHACJKMWSA-N
CSID:4950242, http://www.chemspider.com/Chemical-Structure.4950242.html (accessed 23:36, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.34 (Adapted Stein & Brown method) Melting Pt (deg C): 153.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-008 (Modified Grain method) Subcooled liquid VP: 7.32E-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): 0.1478 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.330E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -6.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0379 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4940 (weeks-months) Biowin4 (Primary Survey Model) : 3.4762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1174 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0639 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): 9.76E-005 Pa (7.32E-007 mm Hg) Log Koa (Koawin est ): 13.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0307 Octanol/air (Koa) model: 6.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.526 Mackay model : 0.711 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 345.4756 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 353.0756 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.291 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.812 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 55.599998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec [Trans-] Half-Life = 29.681 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 24.197 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.118E+005 Log Koc: 5.615 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 = 4.288 (BCF = 1.94e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 2.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.707E+005 hours (1.545E+004 days) Half-Life from Model Lake : 4.044E+006 hours (1.685E+005 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.0041 0.297 1000 Water 2.62 900 1000 Soil 33.1 1.8e+003 1000 Sediment 64.3 8.1e+003 0 Persistence Time: 2.96e+003 hr
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