Try beta.chemspider
- Double-bond stereo
4-[(1E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]benzoic acid
Cc1cc2c(cc1/C(=C/c3ccc(cc3)C(=O)O)/C)C(CCC2(C)C)(C)C
InChI=1S/C25H30O2/c1-16(13-18-7-9-19(10-8-18)23(26)27)20-15-22-21(14-17(20)2)24(3,4)11-12-25(22,5)6/h7-10,13-15H,11-12H2,1-6H3,(H,26,27)/b16-13+
AJYSMFOKGBZPCF-DTQAZKPQSA-N
CSID:4946098, http://www.chemspider.com/Chemical-Structure.4946098.html (accessed 03:03, May 15, 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) = 9.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.75 (Adapted Stein & Brown method) Melting Pt (deg C): 200.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 9.524e-005 log Kow used: 9.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00060418 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 : 8.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.314E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.06 (KowWin est) Log Kaw used: -4.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3840 Biowin2 (Non-Linear Model) : 0.0406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0617 (months ) Biowin4 (Primary Survey Model) : 3.0256 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2392 Biowin6 (MITI Non-Linear Model): 0.0282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8866 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): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 13.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 8.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.8987 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.093 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.492500 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.588 Min Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.026E+005 Log Koc: 5.307 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: 9.06 (estimated) Volatilization from Water: Henry LC: 8.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1368 hours (57 days) Half-Life from Model Lake : 1.508E+004 hours (628.5 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 0.00285 0.282 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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