Try beta.chemspider
- Double-bond stereo
4-[(1E)-3-Hydroxy-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]benzoic acid
CC1(CCC(C2=C1C=CC(=C2)C(/C=C/C3=CC=C(C=C3)C(=O)O)O)(C)C)C
InChI=1S/C24H28O3/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/h5-12,15,21,25H,13-14H2,1-4H3,(H,26,27)/b12-7+
QCSYBKHFYYISTQ-KPKJPENVSA-N
CSID:8265729, http://www.chemspider.com/Chemical-Structure.8265729.html (accessed 20:18, Apr 26, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.01 (Adapted Stein & Brown method) Melting Pt (deg C): 212.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-012 (Modified Grain method) Subcooled liquid VP: 1.87E-010 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): 0.02023 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.481E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -9.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5418 Biowin2 (Non-Linear Model) : 0.1117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2173 (months ) Biowin4 (Primary Survey Model) : 3.1522 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3554 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9075 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): 2.49E-008 Pa (1.87E-010 mm Hg) Log Koa (Koawin est ): 16.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 120 Octanol/air (Koa) model: 2.52E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 284.7740 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 292.3740 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.043 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.340 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.264999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 19.090000 E-17 cm3/molecule-sec [Trans-] Half-Life = 134.549 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 86.445 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6838 Log Koc: 3.835 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: 6.92 (estimated) Volatilization from Water: Henry LC: 1.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.645E+007 hours (2.352E+006 days) Half-Life from Model Lake : 6.159E+008 hours (2.566E+007 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00639 0.643 1000 Water 1.6 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.59e+003 hr
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