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2-(3-Methyl-2-phenyl-4-morpholinyl)ethyl 2-phenylbutanoate
CCC(c1ccccc1)C(=O)OCCN2CCOC(C2C)c3ccccc3
InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3
BAQKJENAVQLANS-UHFFFAOYSA-N
CSID:19210, http://www.chemspider.com/Chemical-Structure.19210.html (accessed 06:18, May 8, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.57 (Adapted Stein & Brown method) Melting Pt (deg C): 169.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-008 (Modified Grain method) BP (exp database): 237.5 @ 0.05 mm Hg deg C Subcooled liquid VP: 5.65E-007 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): 9.493 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.895 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 : 1.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.219E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -9.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5050 Biowin2 (Non-Linear Model) : 0.5970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2330 (months ) Biowin4 (Primary Survey Model) : 3.1900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1429 Biowin6 (MITI Non-Linear Model): 0.0397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1721 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): 7.53E-005 Pa (5.65E-007 mm Hg) Log Koa (Koawin est ): 13.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.59 Mackay model : 0.761 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.1541 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.782 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.985E+004 Log Koc: 4.698 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.193E-002 L/mol-sec Kb Half-Life at pH 8: 1.842 years Kb Half-Life at pH 7: 18.416 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.651 (BCF = 447.7) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.276E+007 hours (3.865E+006 days) Half-Life from Model Lake : 1.012E+009 hours (4.216E+007 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000154 1.56 1000 Water 7.99 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.55 1.3e+004 0 Persistence Time: 3.02e+003 hr
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