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3-Methoxy-2-(3-methylphenyl)-3-oxo-1-propanaminium
Cc1cccc(c1)C(C[NH3+])C(=O)OC
InChI=1S/C11H15NO2/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2/h3-6,10H,7,12H2,1-2H3/p+1
HBLWDKGDTYZMAW-UHFFFAOYSA-O
CSID:3562994, http://www.chemspider.com/Chemical-Structure.3562994.html (accessed 11:14, Apr 29, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.86 (Adapted Stein & Brown method) Melting Pt (deg C): 71.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00149 (Modified Grain method) Subcooled liquid VP: 0.00412 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): 2.18e+004 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8815.4 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 : 2.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.738E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -7.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0929 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7871 (weeks ) Biowin4 (Primary Survey Model) : 3.7041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6287 Biowin6 (MITI Non-Linear Model): 0.6474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2968 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.549 Pa (0.00412 mm Hg) Log Koa (Koawin est ): 8.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46E-006 Octanol/air (Koa) model: 0.000105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000197 Mackay model : 0.000437 Octanol/air (Koa) model: 0.00831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8538 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 555.8 Log Koc: 2.745 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.513 (BCF = 3.255) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 2.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.821E+005 hours (1.592E+004 days) Half-Life from Model Lake : 4.169E+006 hours (1.737E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.0412 5.72 1000 Water 28.8 360 1000 Soil 71.1 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 633 hr
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