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N-{4-[Methyl(2-phenylethyl)amino]-2-butanyl}-N-phenylpropanamide
O=C(N(c1ccccc1)C(CCN(CCc2ccccc2)C)C)CC
InChI=1S/C22H30N2O/c1-4-22(25)24(21-13-9-6-10-14-21)19(2)15-17-23(3)18-16-20-11-7-5-8-12-20/h5-14,19H,4,15-18H2,1-3H3
TVSLDWMMAUJGPV-UHFFFAOYSA-N
CSID:9899441, http://www.chemspider.com/Chemical-Structure.9899441.html (accessed 08:54, Apr 25, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.69 (Adapted Stein & Brown method) Melting Pt (deg C): 172.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 2.788 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.812E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -9.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9021 Biowin2 (Non-Linear Model) : 0.9451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1113 (months ) Biowin4 (Primary Survey Model) : 3.2180 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0784 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7470 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): 7.92E-005 Pa (5.94E-007 mm Hg) Log Koa (Koawin est ): 13.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0379 Octanol/air (Koa) model: 2.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.578 Mackay model : 0.752 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.6379 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.534E+004 Log Koc: 4.979 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 = 2.380 (BCF = 239.9) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.154E+007 hours (2.148E+006 days) Half-Life from Model Lake : 5.623E+008 hours (2.343E+007 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.000269 2.15 1000 Water 8.51 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.92e+003 hr
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