- Double-bond stereo
(2E)-3-[2,6-Dimethoxy-4-(2-methyl-2-octanyl)phenyl]acrylic acid
CCCCCCC(C)(C)c1cc(c(c(c1)OC)/C=C/C(=O)O)OC
InChI=1S/C20H30O4/c1-6-7-8-9-12-20(2,3)15-13-17(23-4)16(10-11-19(21)22)18(14-15)24-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,21,22)/b11-10+
UJYCGLMYDOOKND-ZHACJKMWSA-N
CSID:4647577, http://www.chemspider.com/Chemical-Structure.4647577.html (accessed 03:52, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.86 (Adapted Stein & Brown method) Melting Pt (deg C): 174.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-008 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.04428 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016017 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 : 4.82E-010 atm-m3/mole Group Method: 1.65E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.101E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -7.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8493 Biowin2 (Non-Linear Model) : 0.9712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7946 (weeks ) Biowin4 (Primary Survey Model) : 4.0206 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6343 Biowin6 (MITI Non-Linear Model): 0.3992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1211 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 14.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 49.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2221 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 231.8820 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.554 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): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4183 Log Koc: 3.621 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 = 1.750 (BCF = 56.23) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 1.65E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.49E+004 hours (2704 days) Half-Life from Model Lake : 7.081E+005 hours (2.95E+004 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.0377 1.07 1000 Water 4.74 360 1000 Soil 32.5 720 1000 Sediment 62.7 3.24e+003 0 Persistence Time: 1.18e+003 hr
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