Try beta.chemspider
- Double-bond stereo
4-[(1E)-3-Oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]benzoic acid
CC1(CCC(c2c1ccc(c2)C(=O)/C=C/c3ccc(cc3)C(=O)O)(C)C)C
InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
ZXQHMEUGMCXKLO-KPKJPENVSA-N
CSID:393180, http://www.chemspider.com/Chemical-Structure.393180.html (accessed 23:36, Apr 25, 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.97 (Adapted Stein & Brown method) Melting Pt (deg C): 207.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-010 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 0.009964 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.704E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -8.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3908 Biowin2 (Non-Linear Model) : 0.0262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0393 (months ) Biowin4 (Primary Survey Model) : 3.0034 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3686 Biowin6 (MITI Non-Linear Model): 0.0637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2663 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): 6.56E-006 Pa (4.92E-008 mm Hg) Log Koa (Koawin est ): 15.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.457 Octanol/air (Koa) model: 513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.9552 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 154.6152 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.830 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.035000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.085000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.515 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.915 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.278E+004 Log Koc: 4.107 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: 6.70 (estimated) Volatilization from Water: Henry LC: 5.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+007 hours (7.912E+005 days) Half-Life from Model Lake : 2.072E+008 hours (8.632E+006 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.00279 1.5 1000 Water 1.49 1.44e+003 1000 Soil 41.8 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 5.64e+003 hr
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