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4-Isopropyl-5-methyl-2-{[2-(2-thienyl)-1-pyrrolidinyl]methyl}phenol
Cc1cc(c(cc1C(C)C)CN2CCCC2c3cccs3)O
InChI=1S/C19H25NOS/c1-13(2)16-11-15(18(21)10-14(16)3)12-20-8-4-6-17(20)19-7-5-9-22-19/h5,7,9-11,13,17,21H,4,6,8,12H2,1-3H3
PTVIFJDAPFMSHH-UHFFFAOYSA-N
CSID:11164795, http://www.chemspider.com/Chemical-Structure.11164795.html (accessed 21:11, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.30 (Adapted Stein & Brown method) Melting Pt (deg C): 178.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-009 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 6.445 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.803E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -9.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6172 Biowin2 (Non-Linear Model) : 0.1637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1539 (months ) Biowin4 (Primary Survey Model) : 3.0072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1797 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5818 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): 4.69E-005 Pa (3.52E-007 mm Hg) Log Koa (Koawin est ): 14.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0639 Octanol/air (Koa) model: 104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.836 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.2513 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.328E+005 Log Koc: 5.865 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 = 3.607 (BCF = 4048) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 2.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.642E+007 hours (1.934E+006 days) Half-Life from Model Lake : 5.065E+008 hours (2.11E+007 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.000272 1.03 1000 Water 3.71 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 37.6 1.3e+004 0 Persistence Time: 4.43e+003 hr
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