Try beta.chemspider
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)cyclopropyl]nicotinic acid
Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C
InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
SLXTWXQUEZSSTJ-UHFFFAOYSA-N
CSID:3785, http://www.chemspider.com/Chemical-Structure.3785.html (accessed 15:14, 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) = 7.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.63 (Adapted Stein & Brown method) Melting Pt (deg C): 201.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.001104 log Kow used: 7.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025266 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 : 1.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.758E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.81 (KowWin est) Log Kaw used: -7.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0450 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6332 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2950 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5712 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 15.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 329 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.8346 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.330 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.174E+005 Log Koc: 5.337 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: 7.81 (estimated) Volatilization from Water: Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.46E+005 hours (3.942E+004 days) Half-Life from Model Lake : 1.032E+007 hours (4.3E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00268 0.796 1000 Water 0.724 4.32e+003 1000 Soil 42.7 8.64e+003 1000 Sediment 56.6 3.89e+004 0 Persistence Time: 1.14e+004 hr
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