- Double-bond stereo
(2E)-3-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]acrylic acid
CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)/C=C/C(=O)O)(C)C)C
InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+
WFLQBFXZEVUXMT-PKNBQFBNSA-N
CSID:4450794, http://www.chemspider.com/Chemical-Structure.4450794.html (accessed 04:07, Apr 17, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.95 (Adapted Stein & Brown method) Melting Pt (deg C): 205.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-010 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 0.008213 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.888E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -6.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0752 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2944 (weeks-months) Biowin4 (Primary Survey Model) : 3.3706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0516 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0510 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): 8.77E-006 Pa (6.58E-008 mm Hg) Log Koa (Koawin est ): 14.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.342 Octanol/air (Koa) model: 31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 385.3257 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 387.9857 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.986 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.849 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 35.776249 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 36.345001 E-17 cm3/molecule-sec [Trans-] Half-Life = 46.127 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 45.405 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.479E+004 Log Koc: 4.394 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: 7.14 (estimated) Volatilization from Water: Henry LC: 2.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.266E+005 hours (1.778E+004 days) Half-Life from Model Lake : 4.654E+006 hours (1.939E+005 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00536 0.357 1000 Water 2.07 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.07e+003 hr
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