Try beta.chemspider
4-(2,2,3-Trimethyl-1,3-oxazolidin-5-yl)phenol
CC1(N(CC(O1)c2ccc(cc2)O)C)C
InChI=1S/C12H17NO2/c1-12(2)13(3)8-11(15-12)9-4-6-10(14)7-5-9/h4-7,11,14H,8H2,1-3H3
JJIWDWMLQCSXFB-UHFFFAOYSA-N
CSID:177367, http://www.chemspider.com/Chemical-Structure.177367.html (accessed 18:58, May 16, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.58 (Adapted Stein & Brown method) Melting Pt (deg C): 105.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-005 (Modified Grain method) Subcooled liquid VP: 0.000355 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): 1.282e+004 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4599e+005 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 : 5.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -8.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0281 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3219 (weeks-months) Biowin4 (Primary Survey Model) : 3.1372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1881 Biowin6 (MITI Non-Linear Model): 0.0773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4569 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): 0.0473 Pa (0.000355 mm Hg) Log Koa (Koawin est ): 11.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E-005 Octanol/air (Koa) model: 0.0297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00228 Mackay model : 0.00504 Octanol/air (Koa) model: 0.704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.6154 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 503.8 Log Koc: 2.702 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 = 1.179 (BCF = 15.09) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 5.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.513E+007 hours (6.305E+005 days) Half-Life from Model Lake : 1.651E+008 hours (6.879E+006 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.000467 2.06 1000 Water 16.7 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.123 8.1e+003 0 Persistence Time: 1.62e+003 hr
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