2-Amino-4,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(c(c(c1)N)O)C(C)(C)C
InChI=1S/C14H23NO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,15H2,1-6H3
IVVMNEWWVJXCLX-UHFFFAOYSA-N
CSID:287448, http://www.chemspider.com/Chemical-Structure.287448.html (accessed 13:46, Nov 28, 2023)
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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.04 (Adapted Stein & Brown method) Melting Pt (deg C): 117.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-005 (Modified Grain method) Subcooled liquid VP: 9.57E-005 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): 5.747 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-009 atm-m3/mole Group Method: 1.28E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.980E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -7.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1564 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2072 (months ) Biowin4 (Primary Survey Model) : 3.1528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1143 Biowin6 (MITI Non-Linear Model): 0.0308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6978 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): 0.0128 Pa (9.57E-005 mm Hg) Log Koa (Koawin est ): 11.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000235 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00842 Mackay model : 0.0185 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.1437 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3849 Log Koc: 3.585 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 = 2.249 (BCF = 177.6) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.805E+005 hours (2.836E+004 days) Half-Life from Model Lake : 7.424E+006 hours (3.093E+005 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00493 1.28 1000 Water 8.5 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 6.8 1.3e+004 0 Persistence Time: 2.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight