Try beta.chemspider
4-(6,6,9,9-Tetramethyl-5a,6,7,8,9,9a-hexahydronaphtho[1,2-b]thiophen-2-yl)benzoic acid
O=C(O)c4ccc(c1sc2c(c1)\C=C/C3C2C(CCC3(C)C)(C)C)cc4
InChI=1S/C23H26O2S/c1-22(2)11-12-23(3,4)19-17(22)10-9-16-13-18(26-20(16)19)14-5-7-15(8-6-14)21(24)25/h5-10,13,17,19H,11-12H2,1-4H3,(H,24,25)
XXWMKEIJLZMUEF-UHFFFAOYSA-N
CSID:8445765, http://www.chemspider.com/Chemical-Structure.8445765.html (accessed 01:34, Apr 30, 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): 482.73 (Adapted Stein & Brown method) Melting Pt (deg C): 204.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-010 (Modified Grain method) Subcooled liquid VP: 7.48E-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): 0.003952 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013217 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 : 1.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.151E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -6.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3821 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0528 (months ) Biowin4 (Primary Survey Model) : 3.0198 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2514 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6485 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): 9.97E-006 Pa (7.48E-008 mm Hg) Log Koa (Koawin est ): 13.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.301 Octanol/air (Koa) model: 5.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.9791 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.108 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.322498 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.433 Min Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.367E+005 Log Koc: 5.136 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: 1.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.919E+004 hours (2883 days) Half-Life from Model Lake : 7.55E+005 hours (3.146E+004 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 0.00424 0.419 1000 Water 1.52 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.62e+003 hr
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