Try beta.chemspider
2,4-Bis(2-methyl-2-propanyl)-6-(4-morpholinylmethyl)phenol
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)CN2CCOCC2
InChI=1S/C19H31NO2/c1-18(2,3)15-11-14(13-20-7-9-22-10-8-20)17(21)16(12-15)19(4,5)6/h11-12,21H,7-10,13H2,1-6H3
QPLNQRFMNAATOG-UHFFFAOYSA-N
CSID:653572, http://www.chemspider.com/Chemical-Structure.653572.html (accessed 17:46, May 23, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.81 (Adapted Stein & Brown method) Melting Pt (deg C): 151.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-007 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 42.93 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 718.89 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 : 1.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -9.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2025 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8928 (months ) Biowin4 (Primary Survey Model) : 2.8421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0384 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2394 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): 0.000552 Pa (4.14E-006 mm Hg) Log Koa (Koawin est ): 13.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00543 Octanol/air (Koa) model: 21.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.303 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.8386 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.239E+004 Log Koc: 4.350 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 = 2.468 (BCF = 293.6) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.309E+007 hours (3.045E+006 days) Half-Life from Model Lake : 7.974E+008 hours (3.322E+007 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 7.33e-005 1.54 1000 Water 7.18 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.21e+003 hr
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