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N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-2-methyl-N-phenylpropanamide
CC1CC(c2ccccc2N1C(=O)C(C)C)N(c3ccccc3)C(=O)C(C)C
InChI=1S/C24H30N2O2/c1-16(2)23(27)25-18(5)15-22(20-13-9-10-14-21(20)25)26(24(28)17(3)4)19-11-7-6-8-12-19/h6-14,16-18,22H,15H2,1-5H3
PYIDLVKJNDPPQN-UHFFFAOYSA-N
CSID:2144680, http://www.chemspider.com/Chemical-Structure.2144680.html (accessed 06:26, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.96 (Adapted Stein & Brown method) Melting Pt (deg C): 215.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-010 (Modified Grain method) Subcooled liquid VP: 1.94E-008 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): 1.288 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.038E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -7.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1157 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2763 (weeks-months) Biowin4 (Primary Survey Model) : 3.7174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1636 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7174 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): 2.59E-006 Pa (1.94E-008 mm Hg) Log Koa (Koawin est ): 11.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16 Octanol/air (Koa) model: 0.0845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.871 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5370 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.149E+005 Log Koc: 5.060 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 = 2.463 (BCF = 290.7) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 9.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+006 hours (5.181E+004 days) Half-Life from Model Lake : 1.357E+007 hours (5.653E+005 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.109 4.8 1000 Water 14.2 900 1000 Soil 81.4 1.8e+003 1000 Sediment 4.32 8.1e+003 0 Persistence Time: 1.36e+003 hr
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