- Double-bond stereo
3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]butyl (2E)-3-phenylacrylate
CC(CCOC(=O)/C=C/c1ccccc1)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI=1S/C27H36O3/c1-19(15-16-30-24(28)14-13-20-11-9-8-10-12-20)21-17-22(26(2,3)4)25(29)23(18-21)27(5,6)7/h8-14,17-19,29H,15-16H2,1-7H3/b14-13+
BQTJPWNKVBLPMO-BUHFOSPRSA-N
CSID:4700566, http://www.chemspider.com/Chemical-Structure.4700566.html (accessed 14:41, 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) = 7.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.10 (Adapted Stein & Brown method) Melting Pt (deg C): 200.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-010 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 0.001662 log Kow used: 7.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-010 atm-m3/mole Group Method: 2.62E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.049E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.95 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6579 Biowin2 (Non-Linear Model) : 0.7549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0158 (months ) Biowin4 (Primary Survey Model) : 3.1564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2017 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7631 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): 1.77E-006 Pa (1.33E-008 mm Hg) Log Koa (Koawin est ): 15.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69 Octanol/air (Koa) model: 986 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9790 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.6390 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.752 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.024E+006 Log Koc: 6.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec Kb Half-Life at pH 8: 2.285 years Kb Half-Life at pH 7: 22.845 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.054 (BCF = 1132) log Kow used: 7.95 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.517E+007 hours (1.882E+006 days) Half-Life from Model Lake : 4.928E+008 hours (2.053E+007 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00451 4.77 1000 Water 1.19 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 57.8 1.3e+004 0 Persistence Time: 6.04e+003 hr
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