Try beta.chemspider
3-(4-Isopropylphenyl)-N-[3-(4-methoxyphenyl)propyl]-2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-amine
O(c1ccc(cc1)CCCNc4c(c2c(OC(C2c3ccc(cc3)C(C)C)(C)C)c(c4C)C)C)C
InChI=1S/C32H41NO2/c1-20(2)25-13-15-26(16-14-25)29-28-23(5)30(21(3)22(4)31(28)35-32(29,6)7)33-19-9-10-24-11-17-27(34-8)18-12-24/h11-18,20,29,33H,9-10,19H2,1-8H3
MGZSIXGWPOQXKA-UHFFFAOYSA-N
CSID:8291719, http://www.chemspider.com/Chemical-Structure.8291719.html (accessed 04:50, May 6, 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) = 10.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.20 (Adapted Stein & Brown method) Melting Pt (deg C): 236.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-009 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): 3.147e-006 log Kow used: 10.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9163e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.396E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.00 (KowWin est) Log Kaw used: -7.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6971 Biowin2 (Non-Linear Model) : 0.6547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2444 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6484 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1749 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9291 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): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (Koawin est ): 17.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: 1.59E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.0556 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.91E+007 Log Koc: 7.281 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 = 0.703 (BCF = 5.052) log Kow used: 10.00 (estimated) Volatilization from Water: Henry LC: 3.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.373E+006 hours (1.405E+005 days) Half-Life from Model Lake : 3.68E+007 hours (1.533E+006 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00476 1.16 1000 Water 0.739 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.09e+004 hr
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