2-Methyl-2-propanyl 3-[4-(2-aminoethyl)phenyl]propanoate
CC(C)(C)OC(=O)CCC1=CC=C(C=C1)CCN
InChI=1S/C15H23NO2/c1-15(2,3)18-14(17)9-8-12-4-6-13(7-5-12)10-11-16/h4-7H,8-11,16H2,1-3H3
AREBZMHRZKQVFT-UHFFFAOYSA-N
CSID:8281648, http://www.chemspider.com/Chemical-Structure.8281648.html (accessed 11:18, Dec 3, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.96 (Adapted Stein & Brown method) Melting Pt (deg C): 105.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000283 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): 384.8 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-009 atm-m3/mole Group Method: 3.38E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.905E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -6.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8823 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4510 (weeks-months) Biowin4 (Primary Survey Model) : 3.4697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4365 Biowin6 (MITI Non-Linear Model): 0.2761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0390 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): 0.0377 Pa (0.000283 mm Hg) Log Koa (Koawin est ): 9.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-005 Octanol/air (Koa) model: 0.00173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00286 Mackay model : 0.00632 Octanol/air (Koa) model: 0.121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7425 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4559 Log Koc: 3.659 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.068E-002 L/mol-sec Kb Half-Life at pH 8: 261.446 days Kb Half-Life at pH 7: 7.158 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.825 (BCF = 66.81) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 3.38E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.735E+006 hours (1.14E+005 days) Half-Life from Model Lake : 2.984E+007 hours (1.243E+006 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.00252 6.3 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.522 8.1e+003 0 Persistence Time: 1.81e+003 hr
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