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- Double-bond stereo
(2E)-3-(2-{3-[2-(Benzyloxy)-3-methylphenyl]propyl}phenyl)acrylic acid
CC1=C(C(=CC=C1)CCCC2=CC=CC=C2/C=C/C(=O)O)OCC3=CC=CC=C3
InChI=1S/C26H26O3/c1-20-9-7-15-24(26(20)29-19-21-10-3-2-4-11-21)16-8-14-22-12-5-6-13-23(22)17-18-25(27)28/h2-7,9-13,15,17-18H,8,14,16,19H2,1H3,(H,27,28)/b18-17+
HOIUHHWBBNYOJG-ISLYRVAYSA-N
CSID:8446969, http://www.chemspider.com/Chemical-Structure.8446969.html (accessed 13:00, May 11, 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) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.08 (Adapted Stein & Brown method) Melting Pt (deg C): 228.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-009 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): 0.002732 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-011 atm-m3/mole Group Method: 1.12E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.523E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: -9.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0602 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4490 (weeks-months) Biowin4 (Primary Survey Model) : 3.5521 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0265 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4698 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): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 16.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 2.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.3202 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.9802 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.735 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] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.531E+005 Log Koc: 5.743 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 = 1.000 (BCF = 10) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 1.12E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.028E+009 hours (4.282E+007 days) Half-Life from Model Lake : 1.121E+010 hours (4.671E+008 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00131 3.16 1000 Water 1.64 900 1000 Soil 40 1.8e+003 1000 Sediment 58.3 8.1e+003 0 Persistence Time: 4.04e+003 hr
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