Try beta.chemspider
1-[2,2,4-Trimethyl-6-{[4-(2-methyl-2-propanyl)benzyl]amino}-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]ethanone
CC(=O)N1C2=C(C=C(C=C2)NCC3=CC=C(C=C3)C(C)(C)C)C(CC1(C)C)(C)C4=CC=CC=C4
InChI=1S/C31H38N2O/c1-22(34)33-28-18-17-26(32-20-23-13-15-24(16-14-23)29(2,3)4)19-27(28)31(7,21-30(33,5)6)25-11-9-8-10-12-25/h8-19,32H,20-21H2,1-7H3
XYOCGNMPEQKUES-UHFFFAOYSA-N
CSID:9399870, http://www.chemspider.com/Chemical-Structure.9399870.html (accessed 11:22, May 3, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.83 (Adapted Stein & Brown method) Melting Pt (deg C): 239.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-012 (Modified Grain method) Subcooled liquid VP: 9.16E-010 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): 0.0009076 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6994e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.894E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -9.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0838 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3909 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8334 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4032 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6236 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): 1.22E-007 Pa (9.16E-010 mm Hg) Log Koa (Koawin est ): 17.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.6 Octanol/air (Koa) model: 4.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.4763 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.775E+007 Log Koc: 7.249 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 = 4.477 (BCF = 2.996e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 2.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.994E+008 hours (2.081E+007 days) Half-Life from Model Lake : 5.448E+009 hours (2.27E+008 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0028 3.64 1000 Water 0.66 4.32e+003 1000 Soil 50.8 8.64e+003 1000 Sediment 48.6 3.89e+004 0 Persistence Time: 1.38e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight