2-Methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-N-{6-[4-(2-methyl-2-propanyl)phenoxy]-3-pyridinyl}propanamide
Cc1ccc(c2c1CCC2)OC(C)(C)C(=O)Nc3ccc(nc3)Oc4ccc(cc4)C(C)(C)C
InChI=1S/C29H34N2O3/c1-19-10-16-25(24-9-7-8-23(19)24)34-29(5,6)27(32)31-21-13-17-26(30-18-21)33-22-14-11-20(12-15-22)28(2,3)4/h10-18H,7-9H2,1-6H3,(H,31,32)
XDRKFWNVZYNYST-UHFFFAOYSA-N
CSID:2080139, http://www.chemspider.com/Chemical-Structure.2080139.html (accessed 13:34, Apr 18, 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): 601.96 (Adapted Stein & Brown method) Melting Pt (deg C): 260.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-013 (Modified Grain method) Subcooled liquid VP: 6.56E-011 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): 2.415e-005 log Kow used: 9.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.398E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.06 (KowWin est) Log Kaw used: -11.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6448 Biowin2 (Non-Linear Model) : 0.5821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1523 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0076 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3952 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): 8.75E-009 Pa (6.56E-011 mm Hg) Log Koa (Koawin est ): 20.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 343 Octanol/air (Koa) model: 3.89E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1356 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.863E+006 Log Koc: 6.270 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 = 1.990 (BCF = 97.75) log Kow used: 9.06 (estimated) Volatilization from Water: Henry LC: 1.77E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.084E+009 hours (2.952E+008 days) Half-Life from Model Lake : 7.728E+010 hours (3.22E+009 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 0.00283 2.79 1000 Water 0.625 4.32e+003 1000 Soil 49.5 8.64e+003 1000 Sediment 49.9 3.89e+004 0 Persistence Time: 1.37e+004 hr
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