- 1 of 1 defined stereocentres
(1S)-1-Ethyl-2-(4-methoxyphenyl)-3-methyl-1H-inden-5-ol
O(c1ccc(cc1)\C3=C(\c2cc(O)ccc2[C@@H]3CC)C)C
InChI=1S/C19H20O2/c1-4-16-17-10-7-14(20)11-18(17)12(2)19(16)13-5-8-15(21-3)9-6-13/h5-11,16,20H,4H2,1-3H3/t16-/m0/s1
FGRCYLHFMCPLBF-INIZCTEOSA-N
CSID:8079478, http://www.chemspider.com/Chemical-Structure.8079478.html (accessed 20:19, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.26 (Adapted Stein & Brown method) Melting Pt (deg C): 153.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 0.3955 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.901E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9165 Biowin2 (Non-Linear Model) : 0.9406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5030 (weeks-months) Biowin4 (Primary Survey Model) : 3.4915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2359 Biowin6 (MITI Non-Linear Model): 0.1028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1327 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 13.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 5.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.8711 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.388E+005 Log Koc: 5.378 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 = 3.975 (BCF = 9450) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 1.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.102E+005 hours (3.376E+004 days) Half-Life from Model Lake : 8.839E+006 hours (3.683E+005 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.000456 0.0254 1000 Water 3.77 900 1000 Soil 35.3 1.8e+003 1000 Sediment 61 8.1e+003 0 Persistence Time: 2.55e+003 hr
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