- Double-bond stereo
(2E,4E,6Z)-7-[2-Ethoxy-3,5-bis(2-methyl-2-propanyl)phenyl]-3-methyl-2,4,6-octatrienoic acid
CCOC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)/C(=C\C=C\C(=C\C(=O)O)\C)/C
InChI=1S/C25H36O3/c1-10-28-23-20(18(3)13-11-12-17(2)14-22(26)27)15-19(24(4,5)6)16-21(23)25(7,8)9/h11-16H,10H2,1-9H3,(H,26,27)/b12-11+,17-14+,18-13-
UDGIIBLSAWJGEA-HNKNLTESSA-N
CSID:8127656, http://www.chemspider.com/Chemical-Structure.8127656.html (accessed 12:57, 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) = 9.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.04 (Adapted Stein & Brown method) Melting Pt (deg C): 190.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-009 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 0.0001633 log Kow used: 9.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00078429 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 : 2.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.397E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.09 (KowWin est) Log Kaw used: -5.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4012 Biowin2 (Non-Linear Model) : 0.0471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2316 (months ) Biowin4 (Primary Survey Model) : 3.4487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1740 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6427 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): 1.96E-005 Pa (1.47E-007 mm Hg) Log Koa (Koawin est ): 15.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.153 Octanol/air (Koa) model: 279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.847 Mackay model : 0.924 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0184 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 64.317497 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.658 Min Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.043E+005 Log Koc: 5.018 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 = 0.500 (BCF = 3.162) log Kow used: 9.09 (estimated) Volatilization from Water: Henry LC: 2.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.333E+004 hours (1805 days) Half-Life from Model Lake : 4.728E+005 hours (1.97E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0032 0.32 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight