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2-Isopropoxy-2-oxo-1-phenylethanaminium
CC(C)OC(=O)C(c1ccccc1)[NH3+]
InChI=1S/C11H15NO2/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10H,12H2,1-2H3/p+1
ZKEXQEOLDNOTPG-UHFFFAOYSA-O
CSID:3034353, http://www.chemspider.com/Chemical-Structure.3034353.html (accessed 12:09, May 11, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.34 (Adapted Stein & Brown method) Melting Pt (deg C): 55.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00358 (Modified Grain method) Subcooled liquid VP: 0.00679 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): 2.813e+004 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.236E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -5.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1116 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9588 (weeks ) Biowin4 (Primary Survey Model) : 3.8461 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4957 Biowin6 (MITI Non-Linear Model): 0.4777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6343 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): 0.905 Pa (0.00679 mm Hg) Log Koa (Koawin est ): 7.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31E-006 Octanol/air (Koa) model: 3.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00012 Mackay model : 0.000265 Octanol/air (Koa) model: 0.000264 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6575 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.5 Log Koc: 2.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.764E-003 L/mol-sec Kb Half-Life at pH 8: 3.247 years Kb Half-Life at pH 7: 32.471 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.413 (BCF = 2.587) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 5.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.59E+004 hours (662.4 days) Half-Life from Model Lake : 1.735E+005 hours (7231 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.482 7.41 1000 Water 34.8 360 1000 Soil 64.6 720 1000 Sediment 0.0806 3.24e+003 0 Persistence Time: 467 hr
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