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4-{[Methyl(2-phenylethyl)amino]methyl}-2,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CN(C)CCc2ccccc2
InChI=1S/C24H35NO/c1-23(2,3)20-15-19(16-21(22(20)26)24(4,5)6)17-25(7)14-13-18-11-9-8-10-12-18/h8-12,15-16,26H,13-14,17H2,1-7H3
KXPPUNZHTXEZJM-UHFFFAOYSA-N
CSID:2122097, http://www.chemspider.com/Chemical-Structure.2122097.html (accessed 12:43, May 21, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.81 (Adapted Stein & Brown method) Melting Pt (deg C): 174.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-009 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 1.132 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -8.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3047 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7424 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7188 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2266 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9365 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): 3.15E-005 Pa (2.36E-007 mm Hg) Log Koa (Koawin est ): 14.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0953 Octanol/air (Koa) model: 44.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.775 Mackay model : 0.884 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.9623 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.182E+006 Log Koc: 6.621 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 = 3.633 (BCF = 4294) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 2.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.027E+006 hours (2.095E+005 days) Half-Life from Model Lake : 5.484E+007 hours (2.285E+006 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.00108 2.33 1000 Water 1.02 4.32e+003 1000 Soil 56.7 8.64e+003 1000 Sediment 42.3 3.89e+004 0 Persistence Time: 1.3e+004 hr
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